| Canonical Smiles | CC1=C(C=C(C=C1)C2=CC(=CN=C2)C(=O)O)Cl |
|---|---|
| IUPAC Name | 5-(3-chloro-4-methylphenyl)pyridine-3-carboxylic acid |
| InChIKey | JDWNMCYMVAHOMG-UHFFFAOYSA-N |
| INCHI | 1S/C13H10ClNO2/c1-8-2-3-9(5-12(8)14)10-4-11(13(16)17)7-15-6-10/h2-7H,1H3,(H,16,17) |
| Isomeric SMILES | CC1=C(C=C(C=C1)C2=CC(=CN=C2)C(=O)O)Cl |
| PubChem CID | 53223459 |
| Molecular Weight | 247.68 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyridines and derivatives |
| Subclass | Phenylpyridines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyridines |
| Alternative Parents | Pyridinecarboxylic acids Toluenes Chlorobenzenes Aryl chlorides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 3-phenylpyridine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Toluene - Benzenoid - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Heteroaromatic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organic oxide - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. |
| External Descriptors | Not available |
| Molecular Weight | 247.670 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 247.04 Da |
| Monoisotopic Mass | 247.04 Da |
| Topological Polar Surface Area | 50.200 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 285.000 |
| 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 |
