| Sonrisas canónicas | CC1=C(C(=O)NC=C1C(=O)O)C#N |
|---|---|
| IUPAC Name | 5-cyano-4-methyl-6-oxo-1H-pyridine-3-carboxylic acid |
| InChIKey | MPDUSZMEFYFEBK-UHFFFAOYSA-N |
| INCHI | 1S/C8H6N2O3/c1-4-5(2-9)7(11)10-3-6(4)8(12)13/h3H,1H3,(H,10,11)(H,12,13) |
| Isómeros SMILES | CC1=C(C(=O)NC=C1C(=O)O)C#N |
| CAS alternativo | 1306739-55-8 |
| PubChem CID | 56698902 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Pyridines and derivatives |
| Subclass | Pyridinecarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyridinecarboxylic acids |
| Alternative Parents | Dihydropyridinecarboxylic acids and derivatives 3-pyridinecarbonitriles Pyridinones Methylpyridines Vinylogous amides Heteroaromatic compounds Lactams Nitriles Carboxylic acids Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Dihydropyridinecarboxylic acid derivative - Pyridine carboxylic acid - 3-pyridinecarbonitrile - Dihydropyridine - Pyridinone - Methylpyridine - Hydropyridine - Vinylogous amide - Heteroaromatic compound - Lactam - Azacycle - Nitrile - Carbonitrile - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Cyanide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Descripción | 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 |
| Peso molecular | 178.140 g/mol |
|---|---|
| XLogP3 | -0.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 178.038 Da |
| Monoisotopic Mass | 178.038 Da |
| Topological Polar Surface Area | 90.200 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 395.000 |
| 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 |
