Geometry & MOs

Info

ID:	250751
PubChem CID:	103098820
Reduced:	BrN4O4H11C12 (1)
Stoich.:	AB4C4D11E12 (1)
Weight, g/mol:	290.00145
ΔH_f, kcal/mol:	-0.94
Dipole, Da:	4.21
IP(EA), eV:	-9.87(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(5-bromo-3-nitro-1,2,4-triazol-1-yl)hexan-2-one

Drug info:

PubChemData

Smile

CC(=O)C1=CC=CC=C1OCCN2C(=NC(=N2)[N+](=O)[O-])Br

DOS

IR

Vibrations