Geometry & MOs

Info

ID:	250689
PubChem CID:	103098316
Reduced:	BrN4H5O5C8 (1)
Stoich.:	AB4C5D5E8 (1)
Weight, g/mol:	291.98072
ΔH_f, kcal/mol:	-27.45
Dipole, Da:	4.7
IP(EA), eV:	-10.88(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=C(OC(=C1)C(=O)O)CN2C(=NC(=N2)[N+](=O)[O-])Br

DOS

IR

Vibrations