Geometry & MOs

Info

ID:	250748
PubChem CID:	103098806
Reduced:	BrO4N5C10H14 (1)
Stoich.:	AB4C5D10E14 (1)
Weight, g/mol:	348.00693
ΔH_f, kcal/mol:	-45.2
Dipole, Da:	5.58
IP(EA), eV:	-10.12(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2,2-dimethyl-3-oxobutanoate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations