Geometry & MOs

Info

ID:	270426
PubChem CID:	103636542
Reduced:	BrO2N3C13H14 (1)
Stoich.:	AB2C3D13E14 (1)
Weight, g/mol:	369.03381
ΔH_f, kcal/mol:	-24.09
Dipole, Da:	5.08
IP(EA), eV:	-9.46(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(2-iodo-3-methylbenzoyl)piperazin-1-yl]acetonitrile

Drug info:

PubChemData

Smile

C1CN(CCN1CC#N)C(=O)C2=C(C=CC(=C2)Br)O

DOS

IR

Vibrations