Compound Identification
SMILES
CCOC(=O)C1=C(NC(=O)C2=C(C(O)=O)C(=CC=C2)[N+]([O-])=O)SC2=C1CCCC2
InChIKey
InChIKey=DKRCCMCDOUWSFL-UHFFFAOYSA-N
Formula
C19H18N2O7S
Mass
418.42
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
Benzamides Benzoic acids Nitrobenzenes Thiophene carboxylic acids and derivatives Benzoyl derivatives Nitroaromatic compounds Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic salts Organonitrogen compounds Organic cations
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Nitrobenzoate - Benzamide - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Thiophene carboxylic acid or derivatives - Heteroaromatic compound - Thiophene - Vinylogous amide - Carboxamide group - Carboxylic acid ester - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic salt - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic cation - 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