| Canonical Smiles | C1=CC(=CC(=C1)N)C2=CC(=CC(=C2)C#N)O |
|---|---|
| IUPAC Name | 3-(3-aminophenyl)-5-hydroxybenzonitrile |
| InChIKey | OVYAQDYNWUBATQ-UHFFFAOYSA-N |
| INCHI | 1S/C13H10N2O/c14-8-9-4-11(7-13(16)5-9)10-2-1-3-12(15)6-10/h1-7,16H,15H2 |
| Isomeric SMILES | C1=CC(=CC(=C1)N)C2=CC(=CC(=C2)C#N)O |
| PubChem CID | 53219827 |
| Molecular Weight | 210.23 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Biphenyls and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Biphenylcarbonitriles |
| Alternative Parents | Benzonitriles Aniline and substituted anilines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Nitriles Primary amines Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Biphenylcarbonitrile - Benzonitrile - Aniline or substituted anilines - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carbonitrile - Nitrile - Amine - Primary amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Cyanide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 210.230 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 210.079 Da |
| Monoisotopic Mass | 210.079 Da |
| Topological Polar Surface Area | 70.000 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 283.000 |
| 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 |
