Compound Identification
SMILES
COC(=O)C1=C(C#N)C2=C(C(=O)O1)C(OC)=CC=C2
InChIKey
InChIKey=JIHCNWHDUFQUEG-UHFFFAOYSA-N
Formula
C13H9NO5
Mass
259.217
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 Anisoles Pyranones and derivatives Alkyl aryl ethers Vinylogous esters Methyl esters Heteroaromatic compounds Lactones Oxacyclic compounds Nitriles Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Isocoumarin - Benzopyran - 2-benzopyran - Anisole - Phenol ether - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous ester - Methyl ester - Carboxylic acid ester - Lactone - Nitrile - Carbonitrile - Oxacycle - Ether - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Cyanide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - 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