2-methyl-1-[(2E)-3-(2-nitrophenyl)prop-2-en-1-yl]piperidine 5432-13-3

Details:

【Name】
2-methyl-1-[(2E)-3-(2-nitrophenyl)prop-2-en-1-yl]piperidine
【CAS Registry number】
5432-13-3
【Synonyms】
AC1NSTBM
SMR000185823
Ambcb5432133
MLS000576082
MolPort-002-150-271
HMS2432N11
2-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine
2-methyl-1-[3-(2-nitrophenyl)-2-propen-1-yl]piperidine
【Molecular Formula】
C15H20N2O2 (Products with the same molecular formula)
【Molecular Weight】
260.3315
【Inchi】
InChI=1S/C15H20N2O2/c1-13-7-4-5-11-16(13)12-6-9-14-8-2-3-10-15(14)17(18)19/h2-3,6,8-10,13H,4-5,7,11-12H2,1H3/b9-6+
【InChIKey】
WDUFHALGCCZXFY-RMKNXTFCSA-N
【Canonical SMILES】
CC1CCCCN1CC=CC2=CC=CC=C2[N+](=O)[O-]
【Isomers smiles】
CC1CCCCN1C/C=C/C2=CC=CC=C2[N+](=O)[O-]
Chemical and Physical Properties
【Density】
1.104g/cm3
【Boiling Point】
400.7°C at 760 mmHg
【Refractive Index】
1.576
【Flash Point】
196.2°C
【Computed Properties】
Molecular Weight:260.3315 [g/mol]
Molecular Formula:C15H20N2O2
XLogP3-AA:3.5
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:3
Exact Mass:260.152478
MonoIsotopic Mass:260.152478
Topological Polar Surface Area:49.1
Heavy Atom Count:19
Formal Charge:0
Complexity:325
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:5.2
Conformer Sampling RMSD:0.8
CID Conformer Count:35