CHEBI:17064 - 4-nitroaniline

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ChEBI Name 4-nitroaniline
ChEBI ID CHEBI:17064
Definition A nitroaniline carrying a nitro group at position 4.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:44545, CHEBI:1910, CHEBI:12032, CHEBI:20455
Supplier Information ChemicalBook:CB22657057, ChemicalBook:CB12566507, eMolecules:26937692, ZINC000013514412
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4-Nitroaniline, p-nitroaniline or 1-amino-4-nitrobenzene is an organic compound with the formula C6H6N2O2. A yellow solid, it is one of three isomers of nitroaniline. It is an intermediate in the production of dyes, antioxidants, pharmaceuticals, gasoline, gum inhibitors, poultry medicines, and as a corrosion inhibitor.
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Formulae C6H6N2O2
C6H6N2O2
Net Charge 0
Average Mass 138.12400
Monoisotopic Mass 138.04293
InChI InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2
InChIKey TYMLOMAKGOJONV-UHFFFAOYSA-N
SMILES Nc1ccc(cc1)[N+]([O-])=O
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): bacterial xenobiotic metabolite
Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria.
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ChEBI Ontology
Outgoing 4-nitroaniline (CHEBI:17064) has role bacterial xenobiotic metabolite (CHEBI:76976)
4-nitroaniline (CHEBI:17064) is a nitroaniline (CHEBI:25550)
Incoming 5-{[4-({hydroxy[(4-nitrophenyl)amino]phosphoryl}methyl)phenyl]amino}-5-oxopentanoic acid (CHEBI:63478) has functional parent 4-nitroaniline (CHEBI:17064)
N-(p-nitrophenyl)-β-alaninamide (CHEBI:90126) has functional parent 4-nitroaniline (CHEBI:17064)
NS-398 (CHEBI:73458) has functional parent 4-nitroaniline (CHEBI:17064)
IUPAC Name
4-nitroaniline
Synonyms Sources
1-amino-4-nitrobenzene NIST Chemistry WebBook
4-nitraniline NIST Chemistry WebBook
4-Nitroaniline KEGG COMPOUND
4-NITROANILINE PDBeChem
4-nitroaniline UniProt
4-Nitrobenzeneamine KEGG COMPOUND
p-aminonitrobenzene NIST Chemistry WebBook
p-nitraniline NIST Chemistry WebBook
p-Nitroaniline KEGG COMPOUND
p-nitrophenylamine NIST Chemistry WebBook
Manual Xrefs Databases
4-Nitroaniline Wikipedia
4-NITROANILINE MetaCyc
C02126 KEGG COMPOUND
NIT PDBeChem
View more database links
Registry Numbers Types Sources
100-01-6 CAS Registry Number KEGG COMPOUND
100-01-6 CAS Registry Number ChemIDplus
100-01-6 CAS Registry Number NIST Chemistry WebBook
27331 Gmelin Registry Number Gmelin
508690 Reaxys Registry Number Reaxys
Citations Types Sources
23090935 PubMed citation Europe PMC
24116023 PubMed citation Europe PMC
Last Modified
13 November 2017