Compound Identification
SMILES
CCN(CC)C(=O)C1=C(C)C(C(=O)OC)=C(NC(=O)C2=CC(=C(Cl)C=C2)[N+]([O-])=O)S1
InChIKey
InChIKey=KUNOTQLDLQBXQU-UHFFFAOYSA-N
Formula
C19H20ClN3O6S
Mass
453.89
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
Halobenzoic acids and derivatives
Direct Parent
4-halobenzoic acids and derivatives
Alternative Parents
Benzamides Nitrobenzenes Thiophene carboxamides 2-heteroaryl carboxamides Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Methyl esters Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic salts Organic zwitterions Organochlorides Organonitrogen compounds Organooxygen compounds Organic oxides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
4-halobenzoic acid or derivatives - Benzamide - Nitrobenzene - 2-heteroaryl carboxamide - Nitroaromatic compound - Benzoyl - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Vinylogous amide - Tertiary carboxylic acid amide - Heteroaromatic compound - Methyl ester - Thiophene - Carboxamide group - Carboxylic acid ester - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxygen compound - Organic oxide - Organohalogen compound - Organic salt - Organochloride - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic zwitterion - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
External Descriptors
Not available