2-{(E)-[(4-methoxy-2-nitrophenyl)imino]methyl}cyclohexanone 5349-43-9

Details:

Identification and Related Records
【Name】
2-{(E)-[(4-methoxy-2-nitrophenyl)imino]methyl}cyclohexanone
【Iupac name】
2-[(4-methoxy-2-nitrophenyl)iminomethyl]cyclohexan-1-one
【CAS Registry number】
5349-43-9
【Synonyms】
MLS002637556
2-{(e)-[(4-methoxy-2-nitrophenyl)imino]methyl}cyclohexanone
2-[(4-methoxy-2-nitrophenyl)iminomethyl]cyclohexan-1-one
2-[N-(4-METHOXY-2-NITROPHENYL)FORMIMIDOYL]CYCLOHEXANONE
5349-43-9
NSC1233
AC1L578O
AC1Q20E0
HMS3088I03
NSC-1233
AR-1D7176
SMR001547089
【Molecular Formula】
C14H16N2O4 (Products with the same molecular formula)
【Molecular Weight】
276.2878
【Inchi】
InChI=1/C14H16N2O4/c1-20-11-6-7-12(13(8-11)16(18)19)15-9-10-4-2-3-5-14(10)17/h6-10H,2-5H2,1H3/b15-9+
【Canonical SMILES】
COC1=CC(=C(C=C1)N=CC2CCCCC2=O)[N+](=O)[O-]
【MOL File】
5349-43-9.mol
Chemical and Physical Properties
【Density】
1.29g/cm3
【Boiling Point】
486.6°C at 760 mmHg
【Refractive Index】
1.595
【Flash Point】
248.1°C
【Computed Properties】
Molecular Weight:276.28784 [g/mol]
Molecular Formula:C14H16N2O4
XLogP3-AA:2.3
H-Bond Donor:0
H-Bond Acceptor:5
Rotatable Bond Count:3
Tautomer Count:5
Exact Mass:276.111007
MonoIsotopic Mass:276.111007
Topological Polar Surface Area:84.5
Heavy Atom Count:20
Formal Charge:0
Complexity:391
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:5
Feature 3D Anion Count:1
Feature 3D Ring Count:2
Effective Rotor Count:5
Conformer Sampling RMSD:0.8
CID Conformer Count:24