3-Cyano-4,7-dimethylcoumarin

HCID 688733

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Basic information

Standard SMILES: Cc1ccc2c(C)c(C#N)c(=O)oc2c1
InChIKey: FZGHMDGFNLQOOG-UHFFFAOYSA-N
Molecular formula: C12H9NO2
Average molar mass: 199.2 g/mol
Monoisotopic mass: 199.06332853

Names & identifiers

Preferred name: 3-Cyano-4,7-dimethylcoumarin
IUPAC: 4,7-dimethyl-2-oxochromene-3-carbonitrile

Names & synonyms

3-CYANO-4,7-DIMETHYLCOUMARIN4,7-dimethyl-2-oxochromene-3-carbonitrile56394-30-0SCHEMBL29206959FZGHMDGFNLQOOG-UHFFFAOYSA-NDTXSID101372405AKOS0062777553-Cyano-4,7-dimethylcoumarin, AldrichCPRST503089022H-1-Benzopyran-3-carbonitrile, 4,7-dimethyl-2-oxo-

Database identifiers

PubChem CID: 688733
DTXSID: DTXSID101372405

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 50.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 15
Formal charge: 0
Complexity: 374

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