Mrv0541 03071413362D          

 10 10  0  0  0  0            999 V2000
    2.6082   -2.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994   -2.7783    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6202   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -2.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854   -3.5940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -2.3703    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3370   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418   -2.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418   -1.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7470   -1.1530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  CHG  2   2   1   6  -1
M  END
> <ID>
CHEBI:17064

> <NAME>
4-nitroaniline

> <DEFINITION>
A nitroaniline carrying a nitro group at position 4.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:44545; CHEBI:1910; CHEBI:12032; CHEBI:20455

> <SYNONYM>
p-nitrophenylamine; p-Nitroaniline; p-nitraniline; p-aminonitrobenzene; 4-Nitrobenzeneamine; 4-nitroaniline; 4-NITROANILINE; 4-Nitroaniline; 4-nitraniline; 1-amino-4-nitrobenzene

> <IUPAC_NAME>
4-nitroaniline

> <FORMULA>
C6H6N2O2; C6H6N2O2

> <MASS>
138.12400

> <MONOISOTOPIC_MASS>
138.04293

> <CHARGE>
0

> <SMILES>
Nc1ccc(cc1)[N+]([O-])=O

> <INCHI>
InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2

> <INCHIKEY>
TYMLOMAKGOJONV-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
508690

> <CAS_REGISTRY_NUMBER>
100-01-6

> <GMELIN_REGISTRY_NUMBER>
27331

> <REAXYS_REGISTRY_NUMBER>
508690

> <CHEMIDPLUS>
100-01-6

> <KEGG_COMPOUND_ACCESSION>
C02126

> <METACYC_ACCESSION>
4-NITROANILINE

> <NIST_CHEMISTRY_WEBBOOK>
100-01-6

> <PDBECHEM_ACCESSION>
NIT

> <WIKIPEDIA_ACCESSION>
4-Nitroaniline

> <PUBMED_CITATION>
23090935; 24116023

$$$$