Compound Identification
SMILES
CSC1=CC=CC=C1NC(=O)COC(=O)C1=C(NCCO)C=CC(=C1)[N+]([O-])=O
InChIKey
InChIKey=QNDXJMDCLLRQLT-UHFFFAOYSA-N
Formula
C18H19N3O6S
Mass
405.43
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
Aminobenzoic acids and derivatives Benzoic acid esters Anilides Nitrobenzenes Aniline and substituted anilines Thiophenol ethers Benzoyl derivatives N-arylamides Nitroaromatic compounds Phenylalkylamines Alkylarylthioethers Secondary alkylarylamines Vinylogous amides 1,2-aminoalcohols Carboxylic acid esters Amino acids and derivatives Secondary carboxylic acid amides Organic oxoazanium compounds Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic salts Organic zwitterions Primary alcohols
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Nitrobenzoate - Benzoate ester - Aminobenzoic acid or derivatives - Nitrobenzene - Anilide - Nitroaromatic compound - Thiophenol ether - N-arylamide - Benzoyl - Aniline or substituted anilines - Phenylalkylamine - Aryl thioether - Alkylarylthioether - Secondary aliphatic/aromatic amine - Vinylogous amide - Carboxamide group - Carboxylic acid ester - 1,2-aminoalcohol - Amino acid or derivatives - Secondary carboxylic acid amide - Organic nitro compound - C-nitro compound - Alkanolamine - Organic 1,3-dipolar compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Sulfenyl compound - Organic oxoazanium - Thioether - Secondary amine - Organic oxygen compound - Amine - Organic nitrogen compound - Alcohol - Carbonyl group - Organic zwitterion - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Primary alcohol - Hydrocarbon derivative - Organic salt - Aromatic homomonocyclic 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