| Canonical Smiles | CC(C)CN1C2=C(C=C(C=C2)Cl)C(=O)C1=O |
|---|---|
| IUPAC Name | 5-chloro-1-(2-methylpropyl)indole-2,3-dione |
| InChIKey | IFFKSJMZCKKYDH-UHFFFAOYSA-N |
| INCHI | 1S/C12H12ClNO2/c1-7(2)6-14-10-4-3-8(13)5-9(10)11(15)12(14)16/h3-5,7H,6H2,1-2H3 |
| Isomeric SMILES | CC(C)CN1C2=C(C=C(C=C2)Cl)C(=O)C1=O |
| PubChem CID | 4736865 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Indoles and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Indoles and derivatives |
| Alternative Parents | Aryl ketones Benzenoids Aryl chlorides Vinylogous amides Tertiary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Indole or derivatives - Aryl ketone - Aryl chloride - Aryl halide - Benzenoid - Vinylogous amide - Tertiary carboxylic acid amide - Carboxamide group - Ketone - Lactam - Carboxylic acid derivative - Azacycle - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. |
| External Descriptors | Not available |
| Molecular Weight | 237.680 g/mol |
|---|---|
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 237.056 Da |
| Monoisotopic Mass | 237.056 Da |
| Topological Polar Surface Area | 37.400 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 316.000 |
| 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 |
