Compound Identification
SMILES
CC(CCC1=NC2=CC=CC=C2S1)OC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O
InChIKey
InChIKey=SSSWGNLCIQKGNM-UHFFFAOYSA-N
Formula
C18H15N3O6S
Mass
401.39
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Benzenoids
-
Class
Benzene and substituted derivatives
- Subclass Benzoic acids and derivatives
-
Class
Benzene and substituted derivatives
-
Superclass
Benzenoids
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Nitrobenzoic acids and derivatives
Alternative Parents
Benzoic acid esters Benzothiazoles Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Thiazoles Heteroaromatic compounds Carboxylic acid esters Organic oxoazanium compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic salts Hydrocarbon derivatives Organic zwitterions Organonitrogen compounds Organooxygen compounds Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Nitrobenzoate - Benzoate ester - 1,3-benzothiazole - Nitrobenzene - Nitroaromatic compound - Benzoyl - Azole - Heteroaromatic compound - Thiazole - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
External Descriptors
Not available