Compound Identification
SMILES
[O-][N+](=O)C1=CC(=C(NN=C2CC3CC(COC(=O)C4=CC(=CC(=C4)[N+]([O-])=O)[N+]([O-])=O)C2C3)C=C1)[N+]([O-])=O
InChIKey
InChIKey=BHKHKIINPAVRMP-UHFFFAOYSA-N
Formula
C21H18N6O10
Mass
514.407
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
Not available
Direct Parent
Nitrobenzoic acids and derivatives
Alternative Parents
Aromatic monoterpenoids Benzoic acid esters Bicyclic monoterpenoids Nitrobenzenes Phenylhydrazines Benzoyl derivatives Nitroaromatic compounds Carboxylic acid esters Organic oxoazanium compounds Hydrazones Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Organic salts Organic zwitterions Organooxygen compounds Organic oxides
Molecular Framework
Aromatic homopolycyclic compounds
Substituents
Nitrobenzoate - Aromatic monoterpenoid - Benzoate ester - Bicyclic monoterpenoid - Norbornane monoterpenoid - Monoterpenoid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Phenylhydrazine - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Carboxylic acid derivative - Hydrazone - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organonitrogen compound - Organooxygen compound - Aromatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
External Descriptors
Not available