Compound Identification
SMILES
CCCCCCCCCCCCCCCCOC(=O)C1=CC(=CC(=C1SC1=NC=NC2=C1NC=N2)[N+]([O-])=O)[N+]([O-])=O
InChIKey
InChIKey=ICLGESMTMDAOGE-UHFFFAOYSA-N
Formula
C28H38N6O6S
Mass
586.71
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
Diarylthioethers 6-thiopurines Benzoic acid esters O-sulfanylbenzoic acids and derivatives Nitrobenzenes Thiophenol ethers Benzoyl derivatives Nitroaromatic compounds Pyrimidines and pyrimidine derivatives Vinylogous thioesters Heteroaromatic compounds Imidazoles Carboxylic acid esters Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Sulfenyl compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Organic salts Organic zwitterions Organonitrogen compounds Organooxygen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Nitrobenzoate - Diarylthioether - 6-thiopurine - O-sulfanylbenzoic acid or derivatives - Benzoate ester - Imidazopyrimidine - Nitrobenzene - Purine - Thiophenol ether - Aryl thioether - Benzoyl - Nitroaromatic compound - Vinylogous thioester - Pyrimidine - Imidazole - Heteroaromatic compound - Azole - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Thioether - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Sulfenyl compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Organic zwitterion - Organic oxygen compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organooxygen compound - Organosulfur 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