Geometry & MOs

Info

ID:	83181
PubChem CID:	49857251
Reduced:	BrN2O5C24H27 (1)
Stoich.:	AB2C5D24E27 (1)
Weight, g/mol:	254.084398
ΔH_f, kcal/mol:	-197.23
Dipole, Da:	6.95
IP(EA), eV:	-9.07(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(E)-4-(3-cyanophenyl)but-1-en-3-ynyl]benzonitrile

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC1=C2CCC(C(=O)CC2=C(C=C1)Br)NC(=O)OCC3=CC=CC=C3

DOS

IR

Vibrations