| Canonical Smiles | C1=CC(=CC=C1C(=O)CCCC#N)I |
|---|---|
| IUPAC Name | 5-(4-iodophenyl)-5-oxopentanenitrile |
| InChIKey | KFVPIQLLEFXYMO-UHFFFAOYSA-N |
| INCHI | 1S/C11H10INO/c12-10-6-4-9(5-7-10)11(14)3-1-2-8-13/h4-7H,1-3H2 |
| Isomeric SMILES | C1=CC(=CC=C1C(=O)CCCC#N)I |
| PubChem CID | 24723845 |
| Molecular Weight | 299.111 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 Iodobenzenes Aryl iodides Nitriles Organopnictogen compounds Organoiodides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Butyrophenone - Benzoyl - Aryl alkyl ketone - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - Nitrile - Carbonitrile - Organic nitrogen compound - Organohalogen compound - Organoiodide - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen 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 | 299.110 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Exact Mass | 298.981 Da |
| Monoisotopic Mass | 298.981 Da |
| Topological Polar Surface Area | 40.900 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 235.000 |
| 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 |
