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1,2-Dihydro-6-Methyl-2-Oxo-3-Pyridinecarbonitrile
CAS: 4241-27-4 | C7H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4241-27-4
Molecular Formula:
C7H6N2O
Molecular Weight:
134.138 g/mol
Names and Synonyms:
1,2-Dihydro-6-Methyl-2-Oxo-3-Pyridinecarbonitrile
3-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-2-oxo-
Nicotinonitrile, 1,2-dihydro-6-methyl-2-oxo-
1,2-Dihydro-6-methyl-2-oxo-3-pyridinecarbonitrile
3-Cyano-6-methyl-2-pyridone
2-Hydroxy-6-methylnicotinonitrile
3-Cyano-6-methyl-2(1H)-pyridinone
3-Cyano-2-hydroxy-6-methylpyridine
6-Methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile
NSC 15124
3-Cyano-6-methyl-2-pyridinone
2-Hydroxy-6-methylpyridine-3-carbonitrile
3-Cyano-6-methyl-2(1H)-pyridone
Identifiers:
SMILES:
Cc1ccc(C#N)c(O)n1
InChI:
InChI=1S/C7H6N2O/c1-5-2-3-6(4-8)7(10)9-5/h2-3H,1H3,(H,9,10)
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 | 134.14 g/mol | Legacy Database |
| cas-canonical-smile | N#CC1=CC=C(NC1=O)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H6N2O/c1-5-2-3-6(4-8)7(10)9-5/h2-3H,1H3,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=FIMGYEKEYXUTGD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 192 °C None | Legacy Database |
| cas-name | 1,2-Dihydro-6-methyl-2-oxo-3-pyridinecarbonitrile None | Legacy Database |
| LogP | 0.9673 | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.048012812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 56.91 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.3538 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.138 g/mol | RDKit |
