Geometry & MOs

Info

ID:	374789
PubChem CID:	131344384
Reduced:	N2C7H12 (1)
Stoich.:	A2B7C12 (1)
Weight, g/mol:	280.951
ΔH_f, kcal/mol:	11.63
Dipole, Da:	5.26
IP(EA), eV:	-9.68(1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-bromo-7-(hydroxymethyl)-1-benzothiophen-3-yl]acetonitrile

Drug info:

PubChemData

Smile

CC1(CC(NC1)C#N)C

DOS

IR

Vibrations