Geometry & MOs

Info

ID:	159901
PubChem CID:	57288871
Reduced:	NO2H10C13 (1)
Stoich.:	AB2C10D13 (1)
Weight, g/mol:	237.111341
ΔH_f, kcal/mol:	13.45
Dipole, Da:	3.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.477580
Charge, e:	0

Chem-info

IUPAC name:

2-[1-(1H-imidazol-2-yl)-2-nitroethyl]cyclohexan-1-one

Drug info:

PubChemData

Smile

C1C=CC=C2C1=C3C(=O)CC=CC3=C[N+]2=O

DOS

IR

Vibrations