Geometry & MOs

Info

ID:	406087
PubChem CID:	135076466
Reduced:	BrN2S2H11C13 (1)
Stoich.:	AB2C2D11E13 (1)
Weight, g/mol:	326.057257
ΔH_f, kcal/mol:	124.2
Dipole, Da:	3.46
IP(EA), eV:	-8.48(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-(1-cyano-2-ethoxy-2-oxoethyl)-2-methyl-5-nitrothiophene-3-carboxylate

Drug info:

PubChemData

Smile

CN1C=CC=C1C(=C(C2=C(SC=C2)Br)[N+]#[C-])SC

DOS

IR

Vibrations