Geometry & MOs

Info

ID:	250749
PubChem CID:	103098818
Reduced:	BrN4O5C10H13 (1)
Stoich.:	AB4C5D10E13 (1)
Weight, g/mol:	302.00145
ΔH_f, kcal/mol:	-83.14
Dipole, Da:	8.73
IP(EA), eV:	-10.56(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations