(2E)-1-(2-nitrophenyl)-2-(phenylmethylidene)hydrazine 5335-90-0

Details:

Identification and Related Records
【Name】
(2E)-1-(2-nitrophenyl)-2-(phenylmethylidene)hydrazine
【Iupac name】
N-[(E)-benzylideneamino]-2-nitroaniline
【CAS Registry number】
5335-90-0
【Synonyms】
Benzaldehyde, (2-nitrophenyl)hydrazone
benzaldehyde, 2-(2-nitrophenyl)hydrazone
N-Benzylidene-N'-(2-nitro-phenyl)-hydrazine
【Molecular Formula】
C13H11N3O2 (Products with the same molecular formula)
【Molecular Weight】
241.2453
【Inchi】
InChI=1/C13H11N3O2/c17-16(18)13-9-5-4-8-12(13)15-14-10-11-6-2-1-3-7-11/h1-10,15H/b14-10+
【Canonical SMILES】
C1=CC=C(C=C1)C=NNC2=CC=CC=C2[N+](=O)[O-]
【Isomers smiles】
C1=CC=C(C=C1)/C=N/NC2=CC=CC=C2[N+](=O)[O-]
【MOL File】
5335-90-0.mol
Chemical and Physical Properties
【Density】
1.2g/cm3
【Boiling Point】
398.5°C at 760 mmHg
【Refractive Index】
1.608
【Flash Point】
194.8°C
【Computed Properties】
Molecular Weight:241.24534 [g/mol]
Molecular Formula:C13H11N3O2
XLogP3:3.7
H-Bond Donor:1
H-Bond Acceptor:4
Rotatable Bond Count:3
Exact Mass:241.085127
MonoIsotopic Mass:241.085127
Topological Polar Surface Area:70.2
Heavy Atom Count:18
Formal Charge:0
Complexity:295
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Ring Count:2
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:12