Compound Identification
SMILES
CCN1C(CNC(=O)C2=CC=CC=C2Br)=NN=C1SCC(=O)NC1=CC(=C(C)C=C1)[N+]([O-])=O
InChIKey
InChIKey=OSWLUTZCHBQTHN-UHFFFAOYSA-N
Formula
C21H21BrN6O4S
Mass
533.4
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
2-halobenzoic acids and derivatives
Alternative Parents
Anilides Benzamides Nitrobenzenes Nitrotoluenes Benzoyl derivatives N-arylamides Nitroaromatic compounds Alkylarylthioethers Bromobenzenes Aryl bromides Heteroaromatic compounds Vinylogous halides Triazoles Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Sulfenyl compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Organic zwitterions Organobromides Hydrocarbon derivatives Carbonyl compounds Organic salts
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
2-halobenzoic acid or derivatives - Nitrobenzene - Anilide - Nitrotoluene - Benzamide - Benzoyl - N-arylamide - Nitroaromatic compound - Aryl thioether - Toluene - Bromobenzene - Halobenzene - Alkylarylthioether - Aryl bromide - Aryl halide - Heteroaromatic compound - 1,2,4-triazole - Vinylogous halide - Azole - Organic nitro compound - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic 1,3-dipolar compound - Thioether - Sulfenyl compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Carboxylic acid derivative - Organic oxoazanium - Organoheterocyclic compound - Organic zwitterion - Organic salt - Organic oxygen compound - Organohalogen compound - Organobromide - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Organic oxide - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene ring.
External Descriptors
Not available