Compound Identification
SMILES
O=C1OC=C(C2=CC=C(C=C2)C#N)C2=CC=CC=C12
InChIKey
InChIKey=RNSUXELDUOAKRY-UHFFFAOYSA-N
Formula
C16H9NO2
Mass
247.253
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
- Superclass Phenylpropanoids and polyketides
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Isocoumarins and derivatives
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Isocoumarins and derivatives
Alternative Parents
2-benzopyrans Benzonitriles Pyranones and derivatives Heteroaromatic compounds Lactones Oxacyclic compounds Nitriles Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Isocoumarin - Benzopyran - 2-benzopyran - Benzonitrile - Pyranone - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Oxacycle - Nitrile - Carbonitrile - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.
External Descriptors
Not available