Back to Search
Molecule
1,2-Dihydro-6-Hydroxy-4-Methyl-2-Oxo-3-Pyridinecarbonitrile
CAS: 5444-02-0 · C7H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5444-02-0
- Molecular Formula
- C7H6N2O2
- Molecular Mass
- 150.14 g/mol
Identifiers
CAS Registry Number
5444-02-0
SMILES
Cc1cc(O)nc(O)c1C#N
InChI Key
YRGYYQCOWUULNF-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2O2/c1-4-2-6(10)9-7(11)5(4)3-8/h2H,1H3,(H2,9,10,11)
Names and Synonyms
- 1,2-Dihydro-6-Hydroxy-4-Methyl-2-Oxo-3-Pyridinecarbonitrile Systematic Name
- 3-Pyridinecarbonitrile, 1,2-dihydro-6-hydroxy-4-methyl-2-oxo- Synonym
- Nicotinonitrile, 2,6-dihydroxy-4-methyl- Synonym
- 1,2-Dihydro-6-hydroxy-4-methyl-2-oxo-3-pyridinecarbonitrile Synonym
- 2,6-Dihydroxy-3-cyano-4-methylpyridine Synonym
- 3-Cyano-2,6-dihydroxy-4-methylpyridine Synonym
- 3-Cyano-4-methyl-6-hydroxy-2-pyridone Synonym
- 3-Cyano-6-hydroxy-4-methyl-2-pyridone Synonym
- 2,6-Dihydroxy-4-methyl-3-pyridinecarbonitrile Synonym
- 3-Cyano-4-methyl-6-hydroxy-2-pyridinone Synonym
- 2,6-Dihydroxy-4-methylnicotinonitrile Synonym
- NSC 19883 Synonym
- 3-Cyano-6-hydroxy-4-methylpyridin-2(1H)-one Synonym
- 2-Hydroxy-4-methyl-6-oxo-1,6-dihydropyridine-3-carbonitrile Synonym
- 2-Hydroxy-4-methyl-6-oxo-1H-pyridine-3-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.14 g/mol | CAS Common Chemistry |
| 150.137 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(=O)NC(O)=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O2/c1-4-2-6(10)9-7(11)5(4)3-8/h2H,1H3,(H2,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=YRGYYQCOWUULNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 304 °C (decomp) | CAS Common Chemistry |
| Name | 1,2-Dihydro-6-hydroxy-4-methyl-2-oxo-3-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.14000000000001 Ų | RDKit |
| 77.14 Ų | RDKit | |
| LogP | 0.6728999999999998 | RDKit |
| 0.6729 | RDKit | |
| Molar Refractivity | 37.018600000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 150.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 150.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N2O2.
