Geometry & MOs

Info

ID:	190570
PubChem CID:	78021801
Reduced:	NOCl3H16C17 (1)
Stoich.:	ABC3D16E17 (1)
Weight, g/mol:	223.074562
ΔH_f, kcal/mol:	-31.88
Dipole, Da:	6.74
IP(EA), eV:	-8.88(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[1-(2-oxopyrimidin-5-ylidene)ethyl]benzonitrile

Drug info:

PubChemData

Smile

C1CC(N(C(=O)C1)C2=CC=C(C=C2)Cl)C3CC=C(C=C3Cl)Cl

DOS

IR

Vibrations