Compound Identification
SMILES
OCC1(COC(=O)C2=CC=C(C=C2)[N+]([O-])=O)C\C(=C/C2=CC=C(C=C2)C(F)(F)F)C(=O)O1
InChIKey
InChIKey=BVAXNTPKHDOQQH-OQLLNIDSSA-N
Formula
C21H16F3NO7
Mass
451.354
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Benzenoids
-
Class
Benzene and substituted derivatives
- Subclass Benzoic acids and derivatives
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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
Trifluoromethylbenzenes Benzoic acid esters Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Gamma butyrolactones Oxolanes Enoate esters Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxoazanium compounds Organic oxides Organic salts Hydrocarbon derivatives Organic zwitterions Organofluorides Carbonyl compounds Organonitrogen compounds Primary alcohols Alkyl fluorides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Nitrobenzoate - Benzoate ester - Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Benzoyl - Gamma butyrolactone - Oxolane - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Lactone - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Organic oxoazanium - Alcohol - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Primary alcohol - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic 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