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3-Cyano-4,6-Dimethyl-2-Hydroxypyridine
CAS: 769-28-8 | C8H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
769-28-8
Molecular Formula:
C8H8N2O
Molecular Weight:
148.16500000000002 g/mol
Names and Synonyms:
3-Cyano-4,6-Dimethyl-2-Hydroxypyridine
3-Pyridinecarbonitrile, 1,2-dihydro-4,6-dimethyl-2-oxo-
Nicotinonitrile, 1,2-dihydro-4,6-dimethyl-2-oxo-
1,2-Dihydro-4,6-dimethyl-2-oxo-3-pyridinecarbonitrile
3-Cyano-4,6-dimethyl-2(1H)-pyridone
3-Cyano-4,6-dimethyl-2-hydroxypyridine
3-Cyano-4,6-dimethyl-2(1H)-pyridinone
3-Cyano-4,6-dimethyl-2-pyridone
NSC 52066
NSC 54161
2-Hydroxy-4,6-dimethylpyridine-3-carbonitrile
4,6-Dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
Identifiers:
SMILES:
Cc1cc(C)c(C#N)c(O)n1
InChI:
InChI=1S/C8H8N2O/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,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 | 148.17 g/mol | Legacy Database |
| cas-canonical-smile | N#CC=1C(=O)NC(=CC1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H8N2O/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=OCYMJCILWYHKAU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 286 °C None | Legacy Database |
| cas-name | 3-Cyano-4,6-dimethyl-2-hydroxypyridine None | Legacy Database |
| LogP | 1.27572 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.16500000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.063662876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 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 | 40.090800000000016 | RDKit |
