Geometry & MOs

Info

ID:	250699
PubChem CID:	103098412
Reduced:	BrClO4H5N5C9 (1)
Stoich.:	ABC4D5E5F9 (1)
Weight, g/mol:	316.93151
ΔH_f, kcal/mol:	70.03
Dipole, Da:	4.98
IP(EA), eV:	-10.67(-2.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-6-chloropyridine

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1CN2C(=NC(=N2)[N+](=O)[O-])Br)[N+](=O)[O-])Cl

DOS

IR

Vibrations