Back to Search
Molecule
1,2-Dihydro-6-Hydroxy-1,4-Dimethyl-2-Oxo-3-Pyridinecarbonitrile
CAS: 27074-03-9 · C8H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 27074-03-9
- Molecular Formula
- C8H8N2O2
- Molecular Mass
- 164.16 g/mol
Identifiers
CAS Registry Number
27074-03-9
SMILES
Cc1cc(O)n(C)c(=O)c1C#N
InChI Key
RTTKVNNZRGYCTK-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O2/c1-5-3-7(11)10(2)8(12)6(5)4-9/h3,11H,1-2H3
Names and Synonyms
- 1,2-Dihydro-6-Hydroxy-1,4-Dimethyl-2-Oxo-3-Pyridinecarbonitrile Systematic Name
- 3-Pyridinecarbonitrile, 1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo- Synonym
- Nicotinonitrile, 1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo- Synonym
- 1,2-Dihydro-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinecarbonitrile Synonym
- 1,4-Dimethyl-3-cyano-6-hydroxypyridone Synonym
- 1,4-Dimethyl-3-cyano-6-hydroxy-2-pyridone Synonym
- 3-Cyano-6-hydroxy-1,4-dimethyl-2-pyridone Synonym
- 3-Cyano-1,4-dimethyl-6-hydroxy-2-pyridone Synonym
- 2-Hydroxy-1,4-dimethyl-5-cyano-6-pyridinone Synonym
- 1,4-Dimethyl-6-hydroxy-3-cyano-2-pyridone Synonym
- N-Methyl-3-cyano-6-hydroxy-4-methyl-2-pyridone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.16 g/mol | CAS Common Chemistry |
| 164.164 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(=O)N(C(O)=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O2/c1-5-3-7(11)10(2)8(12)6(5)4-9/h3,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RTTKVNNZRGYCTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 275-277 °C | CAS Common Chemistry |
| Name | 1,2-Dihydro-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.02000000000001 Ų | RDKit |
| 66.02 Ų | RDKit | |
| 61.3 Ų | chempirical lib | |
| LogP | 0.2709999999999998 | RDKit |
| 0.271 | RDKit | |
| 0.26 | chempirical lib | |
| Molar Refractivity | 42.79980000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 164.058577496 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 = 164.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2O2.
