Geometry & MOs

Info

ID:	183144
PubChem CID:	76983723
Reduced:	BrFN2O2C14H14 (1)
Stoich.:	ABC2D2E14F14 (1)
Weight, g/mol:	269.116427
ΔH_f, kcal/mol:	-92.19
Dipole, Da:	0.78
IP(EA), eV:	-9.7(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-(2-methyl-3-oxopiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile

Drug info:

PubChemData

Smile

CC1C(=O)NCCN1C(=O)C=CC2=C(C=CC(=C2)Br)F

DOS

IR

Vibrations