Geometry & MOs

Info

ID:	373884
PubChem CID:	131320997
Reduced:	BrN3H6C7 (1)
Stoich.:	AB3C6D7 (1)
Weight, g/mol:	234.009913
ΔH_f, kcal/mol:	92.31
Dipole, Da:	5.48
IP(EA), eV:	-10.15(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(hydroxymethyl)-5-nitro-1-benzothiophene-3-carbonitrile

Drug info:

PubChemData

Smile

C1CC1N2C(=C(C=N2)C#N)Br

DOS

IR

Vibrations