CHEBI:17064 - 4-nitroaniline

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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:CB9852549, eMolecules:486434, ZINC000003860644
Download Molfile XML SDF
more structures >>
Wikipedia License
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.
Read full article at Wikipedia
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.
View more via ChEBI Ontology
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
Khan F, Vyas B, Pal D, Cameotra SS (2013)
Aerobic degradation of N-methyl-4-nitroaniline (MNA) by Pseudomonas sp. strain FK357 isolated from soil.
PloS one 8, e75046 [PubMed:24116023]
[show Abstract]
Agudelo-Morales CE, Silva OF, Galian RE, Pérez-Prieto J (2012)
Nitroanilines as quenchers of pyrene fluorescence.
Chemphyschem : a European journal of chemical physics and physical chemistry 13, 4195-4201 [PubMed:23090935]
[show Abstract]
Last Modified
13 November 2017