Geometry & MOs

Info

ID:	398097
PubChem CID:	135031759
Reduced:	O3N5C16H22 (1)
Stoich.:	A3B5C16D22 (1)
Weight, g/mol:	213.136493
ΔH_f, kcal/mol:	35.93
Dipole, Da:	6.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.363996
Charge, e:	0

Chem-info

IUPAC name:

3,3-dimethyl-1-[(1S,2S)-2-nitrocyclopentyl]butan-2-one

Drug info:

PubChemData

Smile

CC1(C([N+](=C(N1[O])C2=CC=C(C=C2)OCCCN=[N+]=[N-])[O-])(C)C)C

DOS

IR

Vibrations