Compound Identification
SMILES
COC1=C(Br)C=C(C=C1)C(=O)NN=CC1=CC=C(S1)[N+]([O-])=O
InChIKey
InChIKey=PYNKFOJDNGYBBI-UHFFFAOYSA-N
Formula
C13H10BrN3O4S
Mass
384.2
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
2-nitrothiophenes Anisoles Benzoyl derivatives Methoxybenzenes Nitroaromatic compounds Phenoxy compounds 2,5-disubstituted thiophenes Alkyl aryl ethers Bromobenzenes Aryl bromides Heteroaromatic compounds Organic oxoazanium compounds Carboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives Organic salts Organic zwitterions Organobromides Organonitrogen compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
3-halobenzoic acid or derivatives - 2-nitrothiophene - Nitrothiophene - Anisole - Phenoxy compound - Nitroaromatic compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Bromobenzene - Halobenzene - 2,5-disubstituted thiophene - Aryl bromide - Aryl halide - Heteroaromatic compound - Thiophene - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organic oxoazanium - Organic zwitterion - Organohalogen compound - Organobromide - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organic salt - Organic oxide - Hydrocarbon derivative - 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