Compound Identification
SMILES
CC1=CC(NCC2=NC(SCC(=O)NC3=CC=C(C=C3)[N+]([O-])=O)=NN2)=CC=C1
InChIKey
InChIKey=OKIPUCLABUCSPD-UHFFFAOYSA-N
Formula
C18H18N6O3S
Mass
398.44
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Benzenoids
-
Class
Benzene and substituted derivatives
- Subclass Nitrobenzenes
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Class
Benzene and substituted derivatives
-
Superclass
Benzenoids
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Nitrobenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Nitrobenzenes
Alternative Parents
Anilides Aminotoluenes Aniline and substituted anilines N-arylamides Nitroaromatic compounds Phenylalkylamines Alkylarylthioethers Secondary alkylarylamines Triazoles Heteroaromatic compounds Amino acids and derivatives Secondary carboxylic acid amides Organic oxoazanium compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Sulfenyl compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Nitrobenzene - Anilide - Aryl thioether - Nitroaromatic compound - N-arylamide - Aniline or substituted anilines - Phenylalkylamine - Aminotoluene - Alkylarylthioether - Toluene - Aralkylamine - Secondary aliphatic/aromatic amine - 1,2,4-triazole - Azole - Heteroaromatic compound - Carboxamide group - C-nitro compound - Amino acid or derivatives - Secondary carboxylic acid amide - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Thioether - Azacycle - Secondary amine - Carboxylic acid derivative - Organic oxoazanium - Amine - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
External Descriptors
Not available