Summary

IMPPAT Phytochemical identifier: IMPHY008992

Phytochemical name: P-nitrobenzoate

Synonymous chemical names:
p-nitrobenzoate

Chemical structure information

SMILES:
[O-]C(=O)c1ccc(cc1)[N+](=O)[O-]

InChI:
InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/p-1

InChIKey:
OTLNPYWUJOZPPA-UHFFFAOYSA-M

DeepSMILES:
[O-]C=O)cccccc6))[N+]=O)[O-]

Functional groups:
cC(=O)[O-], c[N+](=O)[O-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -1.146

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Chemical structure download