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Molecule
1,2-Dihydro-6-Methyl-2-Oxo-3-Pyridinecarbonitrile
CAS: 4241-27-4 · C7H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4241-27-4
- Molecular Formula
- C7H6N2O
- Molecular Mass
- 134.14 g/mol
Identifiers
CAS Registry Number
4241-27-4
SMILES
Cc1ccc(C#N)c(O)n1
InChI Key
FIMGYEKEYXUTGD-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2O/c1-5-2-3-6(4-8)7(10)9-5/h2-3H,1H3,(H,9,10)
Names and Synonyms
- 1,2-Dihydro-6-Methyl-2-Oxo-3-Pyridinecarbonitrile Synonym
- 3-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-2-oxo- Synonym
- Nicotinonitrile, 1,2-dihydro-6-methyl-2-oxo- Synonym
- 1,2-Dihydro-6-methyl-2-oxo-3-pyridinecarbonitrile Synonym
- 3-Cyano-6-methyl-2-pyridone Synonym
- 2-Hydroxy-6-methylnicotinonitrile Synonym
- 3-Cyano-6-methyl-2(1H)-pyridinone Synonym
- 3-Cyano-2-hydroxy-6-methylpyridine Synonym
- 6-Methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile Synonym
- NSC 15124 Synonym
- 3-Cyano-6-methyl-2-pyridinone Synonym
- 2-Hydroxy-6-methylpyridine-3-carbonitrile Synonym
- 3-Cyano-6-methyl-2(1H)-pyridone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.14 g/mol | CAS Common Chemistry |
| 134.138 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(NC1=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O/c1-5-2-3-6(4-8)7(10)9-5/h2-3H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=FIMGYEKEYXUTGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192 °C | CAS Common Chemistry |
| Name | 1,2-Dihydro-6-methyl-2-oxo-3-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.91 Ų | RDKit |
| LogP | 0.9673 | RDKit |
| Molar Refractivity | 35.3538 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 134.048012812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 134.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N2O.
