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4-Hydroxy-6-Methyl-2(1H)-Pyridinone
CAS: 3749-51-7 | C6H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3749-51-7
- Molecular Formula
- C6H7NO2
- Molecular Mass
- 125.13 g/mol
Identifiers
CAS Registry Number
3749-51-7
SMILES
Cc1cc(O)cc(O)n1
InChI Key
WKGSLYHMRQRARV-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO2/c1-4-2-5(8)3-6(9)7-4/h2-3H,1H3,(H2,7,8,9)
Names and Synonyms
- 4-Hydroxy-6-Methyl-2(1H)-Pyridinone Systematic Name
- 2(1H)-Pyridinone, 4-hydroxy-6-methyl- Synonym
- 2(1H)-Pyridone, 4-hydroxy-6-methyl- Synonym
- 4-Hydroxy-6-methyl-2(1H)-pyridinone Synonym
- 4-Hydroxy-6-methyl-2-pyridone Synonym
- 2-Picoline-4,6-diol Synonym
- 4-Hydroxy-6-methyl-2(1H)-pyridone Synonym
- 2,4-Dihydroxy-6-methylpyridine Synonym
- NSC 110283 Synonym
- 4-Hydroxy-6-methyl-1H-pyridin-2-one Synonym
- 4-Hydroxy-6-methylpyridin-2(1H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.13 g/mol | CAS Common Chemistry |
| 125.12699999999998 g/mol | RDKit | |
| 125.127 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(O)C=C(N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO2/c1-4-2-5(8)3-6(9)7-4/h2-3H,1H3,(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=WKGSLYHMRQRARV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 320 °C (decomp) | CAS Common Chemistry |
| Name | 4-Hydroxy-6-methyl-2(1H)-pyridinone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.35 Ų | RDKit |
| 52.82 Ų | chempirical lib | |
| LogP | 0.8012199999999996 | RDKit |
| 0.8012 | RDKit | |
| Molar Refractivity | 32.303599999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 125.047678464 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 |
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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
Related
Related molecules
Other compounds with formula C6H7NO2.
