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Molecule
2-Hydroxy-6-Methylnicotinic Acid
CAS: 38116-61-9 · C7H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38116-61-9
- Molecular Formula
- C7H7NO3
- Molecular Mass
- 153.14 g/mol
Identifiers
CAS Registry Number
38116-61-9
SMILES
Cc1ccc(C(=O)O)c(O)n1
InChI Key
XRIHTJYXIHOBDQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO3/c1-4-2-3-5(7(10)11)6(9)8-4/h2-3H,1H3,(H,8,9)(H,10,11)
Names and Synonyms
- 2-Hydroxy-6-Methylnicotinic Acid Synonym
- 3-Pyridinecarboxylic acid, 1,2-dihydro-6-methyl-2-oxo- Synonym
- Nicotinic acid, 1,2-dihydro-6-methyl-2-oxo- Synonym
- Nicotinic acid, 2-hydroxy-6-methyl- Synonym
- 1,2-Dihydro-6-methyl-2-oxo-3-pyridinecarboxylic acid Synonym
- 2-Hydroxy-6-methylnicotinic acid Synonym
- 2-Hydroxy-6-methylpyridine-3-carboxylic acid Synonym
- 1,2-Dihydro-6-methyl-2-oxonicotinic acid Synonym
- 6-Methyl-2-pyridone-3-carboxylic acid Synonym
- NSC 10728 Synonym
- 6-Methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.14 g/mol | CAS Common Chemistry |
| 153.137 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(NC1=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO3/c1-4-2-3-5(7(10)11)6(9)8-4/h2-3H,1H3,(H,8,9)(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XRIHTJYXIHOBDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 227 °C (decomp) | CAS Common Chemistry |
| Name | 2-Hydroxy-6-methylnicotinic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.42 Ų | RDKit |
| 69.89 Ų | chempirical lib | |
| LogP | 0.79382 | RDKit |
| 0.7938 | RDKit | |
| Molar Refractivity | 37.5981 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 153.042593084 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
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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 = 153.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO3.
