| Canonical Smiles | C1=CC(=CC(=C1)C2=C(N=C(C=C2)N)C(=O)O)C#N |
|---|---|
| IUPAC Name | 6-amino-3-(3-cyanophenyl)pyridine-2-carboxylic acid |
| InChIKey | JHMQDCMZDGDGPZ-UHFFFAOYSA-N |
| INCHI | 1S/C13H9N3O2/c14-7-8-2-1-3-9(6-8)10-4-5-11(15)16-12(10)13(17)18/h1-6H,(H2,15,16)(H,17,18) |
| Isomeric SMILES | C1=CC(=CC(=C1)C2=C(N=C(C=C2)N)C(=O)O)C#N |
| PubChem CID | 53229150 |
| Molecular Weight | 239.2 |
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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 Benzonitriles Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Amino acids Nitriles Carboxylic acids Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 3-phenylpyridine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Benzonitrile - Aminopyridine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Carbonitrile - Nitrile - Azacycle - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Cyanide - Organooxygen compound - Organic oxide - Primary amine - Hydrocarbon derivative - Organopnictogen compound - 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 | 239.230 g/mol |
|---|---|
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 239.069 Da |
| Monoisotopic Mass | 239.069 Da |
| Topological Polar Surface Area | 100.000 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 362.000 |
| 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 |
