Geometry & MOs

Info

ID:	250800
PubChem CID:	103099161
Reduced:	BrIH2O2C6N6 (1)
Stoich.:	ABC2D2E6F6 (1)
Weight, g/mol:	349.85855
ΔH_f, kcal/mol:	130.67
Dipole, Da:	8.94
IP(EA), eV:	-10.03(-2.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=C(C=NC(=N1)N2C(=NC(=N2)[N+](=O)[O-])Br)I

DOS

IR

Vibrations