Geometry & MOs

Info

ID:	250799
PubChem CID:	103099156
Reduced:	Br2O2H5N5C8 (1)
Stoich.:	A2B2C5D5E8 (1)
Weight, g/mol:	395.84673
ΔH_f, kcal/mol:	87.75
Dipole, Da:	7.32
IP(EA), eV:	-9.82(-1.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CN=C1N2C(=NC(=N2)[N+](=O)[O-])Br)Br

DOS

IR

Vibrations