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Molecule
2-Acetyl-3-Pyridinecarboxylic Acid
CAS: 89942-59-6 · C8H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89942-59-6
- Molecular Formula
- C8H7NO3
- Molecular Mass
- 165.15 g/mol
Identifiers
CAS Registry Number
89942-59-6
SMILES
CC(=O)c1ncccc1C(=O)O
InChI Key
JYUCDFZMJMRPHS-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO3/c1-5(10)7-6(8(11)12)3-2-4-9-7/h2-4H,1H3,(H,11,12)
Names and Synonyms
- 2-Acetyl-3-Pyridinecarboxylic Acid Synonym
- 3-Pyridinecarboxylic acid, 2-acetyl- Synonym
- Nicotinic acid, 2-acetyl- Synonym
- 2-Acetyl-3-pyridinecarboxylic acid Synonym
- 2-Acetylpyridine-3-carboxylic acid Synonym
- 2-Acetylnicotinic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.15 g/mol | CAS Common Chemistry |
| 165.14799999999997 g/mol | RDKit | |
| 165.148 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CN=C1C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO3/c1-5(10)7-6(8(11)12)3-2-4-9-7/h2-4H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=JYUCDFZMJMRPHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126-127 °C | CAS Common Chemistry |
| Name | 2-Acetyl-3-pyridinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.26 Ų | RDKit |
| 66.73 Ų | chempirical lib | |
| LogP | 0.9823999999999999 | RDKit |
| 0.9824 | RDKit | |
| Molar Refractivity | 41.200800000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 165.042593084 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
180
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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
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MW = 165.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO3.
