Compound Identification
SMILES
NC(=[NH+]OC(=O)C1=CC(Br)=CC=C1)C1=CN=CC=C1
InChIKey
InChIKey=YRLFVVFFLYGSFE-UHFFFAOYSA-O
Formula
C13H11BrN3O2
Mass
321.153
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
3-halobenzoic acids and derivatives
Alternative Parents
Benzoyl derivatives Bromobenzenes Pyridines and derivatives Aryl bromides Heteroaromatic compounds Carboxylic acids and derivatives Carboximidamides Carboxamidines Azacyclic compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives Organic cations
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
3-halobenzoic acid or derivatives - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Pyridine - Heteroaromatic compound - Amidine - Carboxylic acid amidine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Carboximidamide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring.
External Descriptors
Not available