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Molecule
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 Mass
- 148.17 g/mol
Identifiers
CAS Registry Number
769-28-8
SMILES
Cc1cc(C)c(C#N)c(O)n1
InChI Key
OCYMJCILWYHKAU-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11)
Names and Synonyms
- 3-Cyano-4,6-Dimethyl-2-Hydroxypyridine Synonym
- 3-Pyridinecarbonitrile, 1,2-dihydro-4,6-dimethyl-2-oxo- Synonym
- Nicotinonitrile, 1,2-dihydro-4,6-dimethyl-2-oxo- Synonym
- 1,2-Dihydro-4,6-dimethyl-2-oxo-3-pyridinecarbonitrile Synonym
- 3-Cyano-4,6-dimethyl-2(1H)-pyridone Synonym
- 3-Cyano-4,6-dimethyl-2-hydroxypyridine Synonym
- 3-Cyano-4,6-dimethyl-2(1H)-pyridinone Synonym
- 3-Cyano-4,6-dimethyl-2-pyridone Synonym
- NSC 52066 Synonym
- NSC 54161 Synonym
- 2-Hydroxy-4,6-dimethylpyridine-3-carbonitrile Synonym
- 4,6-Dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.17 g/mol | CAS Common Chemistry |
| 148.16500000000002 g/mol | RDKit | |
| 148.165 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(=O)NC(=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=OCYMJCILWYHKAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 286 °C | CAS Common Chemistry |
| Name | 3-Cyano-4,6-dimethyl-2-hydroxypyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.91 Ų | RDKit |
| LogP | 1.27572 | RDKit |
| 1.2757 | RDKit | |
| Molar Refractivity | 40.090800000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 148.063662876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 148.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2O.
