Geometry & MOs

Info

ID:	372630
PubChem CID:	131301161
Reduced:	ClN2O2H7C10 (1)
Stoich.:	AB2C2D7E10 (1)
Weight, g/mol:	231.0354
ΔH_f, kcal/mol:	23.63
Dipole, Da:	5.4
IP(EA), eV:	-8.79(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC2=C(C=CC(=C2C=C1[N+](=O)[O-])N)Cl

DOS

IR

Vibrations