Geometry & MOs

Info

ID:	69782
PubChem CID:	47205389
Reduced:	ClN3O3C12H12 (1)
Stoich.:	AB3C3D12E12 (1)
Weight, g/mol:	227.105862
ΔH_f, kcal/mol:	-7.41
Dipole, Da:	3.01
IP(EA), eV:	-10.22(-2.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-cyano-N-(2-cyanopropyl)-N-methylbenzamide

Drug info:

PubChemData

Smile

CC(CN(C)C(=O)C1=C(C=C(C=C1)[N+](=O)[O-])Cl)C#N

DOS

IR

Vibrations