Geometry & MOs

Info

ID:	373357
PubChem CID:	131314043
Reduced:	Br2N2O2H8C9 (1)
Stoich.:	A2B2C2D8E9 (1)
Weight, g/mol:	253.01023
ΔH_f, kcal/mol:	-50.96
Dipole, Da:	1.97
IP(EA), eV:	-9.36(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-bromo-4-hydroxyphenyl)pentanenitrile

Drug info:

PubChemData

Smile

C1=C(C=C(C2=C1[C@@](C(=O)N2)(CO)N)Br)Br

DOS

IR

Vibrations