Geometry & MOs

Info

ID:	250753
PubChem CID:	103098833
Reduced:	BrO3N4H11C13 (1)
Stoich.:	AB3C4D11E13 (1)
Weight, g/mol:	315.92657
ΔH_f, kcal/mol:	38.26
Dipole, Da:	6.99
IP(EA), eV:	-9.83(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylethanone

Drug info:

PubChemData

Smile

C1CC2=C(C1)C=C(C=C2)C(=O)CN3C(=NC(=N3)[N+](=O)[O-])Br

DOS

IR

Vibrations