1,4-BENZENEDIAMINE, 2-NITRO-N1-PHENYL-

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1FZM1701IS
EPA CompTox DTXSID4062640

Structure

InChI Key WHJNKCNHEVCICH-UHFFFAOYSA-N
Smiles Nc1ccc(Nc2ccccc2)c(c1)[N+]([O-])=O
InChI
InChI=1S/C12H11N3O2/c13-9-6-7-11(12(8-9)15(16)17)14-10-4-2-1-3-5-10/h1-8,14H,13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H11N3O2
Molecular Weight 229.09
AlogP 2.92
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 81.19
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 2784-89-6
NORMAN SUSDAT
FDA SRS 1FZM1701IS
PubChem 5464602
ChemSpider 4576713.0
CONTENTS