Marvin  08061013442D          

 11 11  0  0  0  0            999 V2000
   -0.4125    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <ID>
CHEBI:59990

> <NAME>
N,N-dimethyl-4-nitrosoaniline

> <DEFINITION>
A member of the class of dimethylanilines that is N,N-dimethylaniline having a nitroso group at the 4-position.

> <STAR>
3

> <SYNONYM>
Paranitrosodimethylanilide; p-Nitrosodimethylanilide; p-Nitroso-N,N-dimethylaniline; p-Nitroso dimethylaniline; p-(N,N-Dimethylamino)nitrosobenzene; p-(Dimethylamino)nitrosobenzene; NDMA; N,N-Dimethyl-p-nitrosoaniline; N,N-Dimethyl-4-nitrosoaniline; N,N-dimethyl-4-nitrosoaniline; Dimethyl-p-nitrosoaniline; Dimethyl(p-nitrosophenyl)amine; 4-Nitrosodimethylaniline; 4-Nitroso-N,N-dimethylaniline; 4-(Dimethylamino)nitrosobenzene

> <IUPAC_NAME>
N,N-dimethyl-4-nitrosoaniline

> <FORMULA>
C8H10N2O

> <MASS>
150.17780

> <MONOISOTOPIC_MASS>
150.07931

> <CHARGE>
0

> <SMILES>
CN(C)c1ccc(cc1)N=O

> <INCHI>
InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3

> <INCHIKEY>
CMEWLCATCRTSGF-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
138-89-6

> <GMELIN_REGISTRY_NUMBER>
27528

> <REAXYS_REGISTRY_NUMBER>
607293

> <CHEMIDPLUS>
138-89-6

> <KEGG_COMPOUND_ACCESSION>
C19680

> <METACYC_ACCESSION>
CPD-12424

> <NIST_CHEMISTRY_WEBBOOK>
138-89-6

> <AGRICOLA_CITATION>
IND23280673

> <PUBMED_CITATION>
19785421; 4335090; 5234495; 8930732; 972772

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