Geometry & MOs

Info

ID:	407919
PubChem CID:	135080674
Reduced:	ON2C12H16 (1)
Stoich.:	AB2C12D16 (1)
Weight, g/mol:	185.105193
ΔH_f, kcal/mol:	-10.09
Dipole, Da:	5.04
IP(EA), eV:	-9.51(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-4,4-dimethyl-3-(nitromethyl)cyclohexan-1-one

Drug info:

PubChemData

Smile

CC(C)(C)[C@@H](CC(=O)N1C=CC=C1)C#N

DOS

IR

Vibrations