Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2013-01-09 12:11:21 UTC |
---|
Update Date | 2023-02-21 17:29:14 UTC |
---|
HMDB ID | HMDB0059711 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 2-Methylnicotinamide |
---|
Description | 2-Methylnicotinamide is a member of the class of compounds known as nicotinamides. Nicotinamides are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group. 2-methylnicotinamide is soluble (in water) and a very weakly acidic compound (based on its pKa). |
---|
Structure | InChI=1S/C7H8N2O/c1-5-6(7(8)10)3-2-4-9-5/h2-4H,1H3,(H2,8,10) |
---|
Synonyms | Value | Source |
---|
2-Methyl-3-pyridinecarboxamide | HMDB | 2-Methylpyridine-3-carboxamide | HMDB | 2-Methylnicotinamide | HMDB |
|
---|
Chemical Formula | C7H8N2O |
---|
Average Molecular Weight | 136.1512 |
---|
Monoisotopic Molecular Weight | 136.063662888 |
---|
IUPAC Name | 2-methylpyridine-3-carboxamide |
---|
Traditional Name | 2-methylpyridine-3-carboxamide |
---|
CAS Registry Number | 58539-65-4 |
---|
SMILES | CC1=C(C=CC=N1)C(N)=O |
---|
InChI Identifier | InChI=1S/C7H8N2O/c1-5-6(7(8)10)3-2-4-9-5/h2-4H,1H3,(H2,8,10) |
---|
InChI Key | JRYYVMDEUJQWRO-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Pyridines and derivatives |
---|
Sub Class | Pyridinecarboxylic acids and derivatives |
---|
Direct Parent | Nicotinamides |
---|
Alternative Parents | |
---|
Substituents | - Nicotinamide
- Methylpyridine
- Heteroaromatic compound
- Primary carboxylic acid amide
- Carboxamide group
- Azacycle
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | Not Available |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
2-Methylnicotinamide,1TMS,isomer #1 | CC1=NC=CC=C1C(=O)N[Si](C)(C)C | 1453.7 | Semi standard non polar | 33892256 | 2-Methylnicotinamide,1TMS,isomer #1 | CC1=NC=CC=C1C(=O)N[Si](C)(C)C | 1505.3 | Standard non polar | 33892256 | 2-Methylnicotinamide,1TMS,isomer #1 | CC1=NC=CC=C1C(=O)N[Si](C)(C)C | 1845.7 | Standard polar | 33892256 | 2-Methylnicotinamide,2TMS,isomer #1 | CC1=NC=CC=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C | 1491.0 | Semi standard non polar | 33892256 | 2-Methylnicotinamide,2TMS,isomer #1 | CC1=NC=CC=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C | 1582.3 | Standard non polar | 33892256 | 2-Methylnicotinamide,2TMS,isomer #1 | CC1=NC=CC=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C | 1819.9 | Standard polar | 33892256 | 2-Methylnicotinamide,1TBDMS,isomer #1 | CC1=NC=CC=C1C(=O)N[Si](C)(C)C(C)(C)C | 1693.7 | Semi standard non polar | 33892256 | 2-Methylnicotinamide,1TBDMS,isomer #1 | CC1=NC=CC=C1C(=O)N[Si](C)(C)C(C)(C)C | 1658.2 | Standard non polar | 33892256 | 2-Methylnicotinamide,1TBDMS,isomer #1 | CC1=NC=CC=C1C(=O)N[Si](C)(C)C(C)(C)C | 2007.7 | Standard polar | 33892256 | 2-Methylnicotinamide,2TBDMS,isomer #1 | CC1=NC=CC=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1968.9 | Semi standard non polar | 33892256 | 2-Methylnicotinamide,2TBDMS,isomer #1 | CC1=NC=CC=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1956.3 | Standard non polar | 33892256 | 2-Methylnicotinamide,2TBDMS,isomer #1 | CC1=NC=CC=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2050.7 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methylnicotinamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-00ku-8900000000-0460eabc142cfdd2959b | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methylnicotinamide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylnicotinamide 10V, Positive-QTOF | splash10-0079-0900000000-a58c29bbb02ba169015e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylnicotinamide 20V, Positive-QTOF | splash10-00dl-6900000000-bc167a4e4c6fb975782e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylnicotinamide 40V, Positive-QTOF | splash10-00r6-9200000000-015ea9225d4df3073621 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylnicotinamide 10V, Negative-QTOF | splash10-000i-2900000000-066e12fd2119f7d5fde2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylnicotinamide 20V, Negative-QTOF | splash10-000f-9500000000-412075528917ea8cea6a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylnicotinamide 40V, Negative-QTOF | splash10-0006-9000000000-9a6ce9924c79947675dc | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylnicotinamide 10V, Positive-QTOF | splash10-00di-0900000000-9782661980a6f1268860 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylnicotinamide 20V, Positive-QTOF | splash10-00di-5900000000-defd38e1e4e634f05899 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylnicotinamide 40V, Positive-QTOF | splash10-00kf-9000000000-863ff50ac246b4432139 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylnicotinamide 10V, Negative-QTOF | splash10-000l-4900000000-aa56bb11fddd0efb4c5b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylnicotinamide 20V, Negative-QTOF | splash10-0006-9100000000-dfb0facdbc8b029a1960 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylnicotinamide 40V, Negative-QTOF | splash10-0006-9000000000-e52ac7ac42eb8fca7ac5 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
|
---|