Compound Identification
SMILES
CNCCN1C2=CC=CC=C2S[C@@H]([C@H](OC(=O)C2=CC=C(C=C2)[N+]([O-])=O)C1=O)C1=CC=C(OC)C=C1
InChIKey
InChIKey=CDJWEKKNHRUZFI-BJKOFHAPSA-N
Formula
C26H25N3O6S
Mass
507.56
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
Benzothiazepines Benzoic acid esters Nitrobenzenes Phenoxy compounds Benzoyl derivatives Anisoles Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Alkylarylthioethers Tertiary carboxylic acid amides Lactams Carboxylic acid esters Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Dialkylamines Azacyclic compounds Organic oxoazanium compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Nitrobenzoate - Benzothiazepine - Benzoate ester - Nitrobenzene - Phenoxy compound - Aryl thioether - Nitroaromatic compound - Phenol ether - Anisole - Methoxybenzene - Benzoyl - Alkyl aryl ether - Alkylarylthioether - Tertiary carboxylic acid amide - Lactam - C-nitro compound - Carboxylic acid ester - Carboxamide group - Organic nitro compound - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Secondary aliphatic amine - Ether - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Thioether - Organic oxoazanium - Secondary amine - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organic zwitterion - Carbonyl group - Organic salt - Organonitrogen compound - Organooxygen compound - Organic oxygen 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