| Canonical Smiles | CC(=O)C1=CC(=CN=C1)C(=O)O |
|---|---|
| IUPAC Name | 5-acetylpyridine-3-carboxylic acid |
| InChIKey | RQMHGAMGCAYIGM-UHFFFAOYSA-N |
| INCHI | 1S/C8H7NO3/c1-5(10)6-2-7(8(11)12)4-9-3-6/h2-4H,1H3,(H,11,12) |
| Molecular Weight | 165.15 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyridines and derivatives |
| Subclass | Pyridinecarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyridinecarboxylic acids |
| Alternative Parents | Aryl alkyl ketones Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyridine carboxylic acid - Aryl alkyl ketone - Aryl ketone - Heteroaromatic compound - Ketone - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group. |
| External Descriptors | Not available |
| Molecular Weight | 165.150 g/mol |
|---|---|
| XLogP3 | 0.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 165.043 Da |
| Monoisotopic Mass | 165.043 Da |
| Topological Polar Surface Area | 67.300 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 202.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
