Geometry & MOs

Info

ID:	250679
PubChem CID:	103098283
Reduced:	BrN2O2C3H3 (2)
Stoich.:	AB2C2D3E3 (2)
Weight, g/mol:	307.97563
ΔH_f, kcal/mol:	-43.39
Dipole, Da:	8.61
IP(EA), eV:	-9.71(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-hydroxy-2-methylpropanoate

Drug info:

PubChemData

Smile

COC(=O)C(CN1C(=NC(=N1)[N+](=O)[O-])Br)Br

DOS

IR

Vibrations