Geometry & MOs

Info

ID:	373069
PubChem CID:	131309386
Reduced:	NC3H3 (4)
Stoich.:	AB3C3 (4)
Weight, g/mol:	298.92518
ΔH_f, kcal/mol:	92.54
Dipole, Da:	2.4
IP(EA), eV:	-8.66(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(bromomethyl)-2-nitro-1-benzothiophene-3-carbaldehyde

Drug info:

PubChemData

Smile

CN1C(=C(C(=N1)CC2=CC=CC=C2)N)C#N

DOS

IR

Vibrations