| Canonical Smiles | C1CC1(C2=CC=CC(=C2)C#N)C(=O)O |
|---|---|
| IUPAC Name | 1-(3-cyanophenyl)cyclopropane-1-carboxylic acid |
| InChIKey | ICGZKUFFMLSNKA-UHFFFAOYSA-N |
| INCHI | 1S/C11H9NO2/c12-7-8-2-1-3-9(6-8)11(4-5-11)10(13)14/h1-3,6H,4-5H2,(H,13,14) |
| Molecular Weight | 187.190 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzonitriles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzonitriles |
| Alternative Parents | Cyclopropanecarboxylic acids Nitriles Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzonitrile - Cyclopropanecarboxylic acid or derivatives - Cyclopropanecarboxylic acid - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent. |
| External Descriptors | Not available |
| Molecular Weight | 187.190 g/mol |
|---|---|
| XLogP3 | 1.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 187.063 Da |
| Monoisotopic Mass | 187.063 Da |
| Topological Polar Surface Area | 61.100 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 298.000 |
| 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 |
