| Canonical Smiles | CC1=CC=C(C=C1)C(=O)CCCC#N |
|---|---|
| IUPAC Name | 5-(4-methylphenyl)-5-oxopentanenitrile |
| InChIKey | ONYGGMPQUGWDMY-UHFFFAOYSA-N |
| INCHI | 1S/C12H13NO/c1-10-5-7-11(8-6-10)12(14)4-2-3-9-13/h5-8H,2-4H2,1H3 |
| Molecular Weight | 187.24 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Butyrophenones Benzoyl derivatives Aryl alkyl ketones Toluenes Nitriles Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Butyrophenone - Aryl alkyl ketone - Benzoyl - Toluene - Benzenoid - Monocyclic benzene moiety - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 187.240 g/mol |
|---|---|
| XLogP3 | 2.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Exact Mass | 187.1 Da |
| Monoisotopic Mass | 187.1 Da |
| Topological Polar Surface Area | 40.900 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 230.000 |
| 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 |
