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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 Weight:
150.137 g/mol
Names and Synonyms:
1,2-Dihydro-6-Hydroxy-4-Methyl-2-Oxo-3-Pyridinecarbonitrile
2-Hydroxy-4-methyl-6-oxo-1H-pyridine-3-carbonitrile
2-Hydroxy-4-methyl-6-oxo-1,6-dihydropyridine-3-carbonitrile
3-Cyano-6-hydroxy-4-methylpyridin-2(1H)-one
NSC 19883
2,6-Dihydroxy-4-methylnicotinonitrile
3-Cyano-4-methyl-6-hydroxy-2-pyridinone
2,6-Dihydroxy-4-methyl-3-pyridinecarbonitrile
3-Cyano-6-hydroxy-4-methyl-2-pyridone
3-Cyano-4-methyl-6-hydroxy-2-pyridone
3-Cyano-2,6-dihydroxy-4-methylpyridine
2,6-Dihydroxy-3-cyano-4-methylpyridine
1,2-Dihydro-6-hydroxy-4-methyl-2-oxo-3-pyridinecarbonitrile
Nicotinonitrile, 2,6-dihydroxy-4-methyl-
3-Pyridinecarbonitrile, 1,2-dihydro-6-hydroxy-4-methyl-2-oxo-
Identifiers:
SMILES:
Cc1cc(O)nc(O)c1C#N
InChI:
InChI=1S/C7H6N2O2/c1-4-2-6(10)9-7(11)5(4)3-8/h2H,1H3,(H2,9,10,11)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 150.14 g/mol | Legacy Database |
| cas-canonical-smile | N#CC=1C(=O)NC(O)=CC1C None | Legacy Database |
| cas-inchi | InChI=1S/C7H6N2O2/c1-4-2-6(10)9-7(11)5(4)3-8/h2H,1H3,(H2,9,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=YRGYYQCOWUULNF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 304 °C (decomp) None | Legacy Database |
| cas-name | 1,2-Dihydro-6-hydroxy-4-methyl-2-oxo-3-pyridinecarbonitrile None | Legacy Database |
| LogP | 0.6728999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.137 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.042927432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 77.14000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.018600000000006 | RDKit |
