Compound Identification
SMILES
COC(=O)C1=CC(=C(SC2=NC=NC3=NC=NC23)C(=C1)[N+]([O-])=O)[N+]([O-])=O
InChIKey
InChIKey=RKFDCFRHQAJSAE-UHFFFAOYSA-N
Formula
C13H8N6O6S
Mass
376.3
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 P-sulfanylbenzoic acids and derivatives Nitrobenzenes Aryl thioethers Benzoyl derivatives Nitroaromatic compounds Hydropyrimidines Methyl esters Imidazoles Organic oxoazanium compounds Monocarboxylic acids and derivatives Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxides Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds Organic zwitterions
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Nitrobenzoate - Benzoate ester - P-sulfanylbenzoic acid or derivatives - Nitrobenzene - Aryl thioether - Nitroaromatic compound - Benzoyl - Hydropyrimidine - 5,6-dihydropyrimidine - Imidazole - Methyl ester - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Sulfenyl compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic zwitterion - 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