Geometry & MOs

Info

ID:	400011
PubChem CID:	135044483
Reduced:	NOC16H18 (1)
Stoich.:	ABC16D18 (1)
Weight, g/mol:	308.05243
ΔH_f, kcal/mol:	19.57
Dipole, Da:	2.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.283465
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-5,5-dimethyl-3-(pyridin-2-ylmethylamino)cyclohex-2-en-1-one

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=C(C=C1)[N+]2=CC=CC=C2)C=C

DOS

IR

Vibrations