Geometry & MOs

Info

ID:	18567
PubChem CID:	542944
Reduced:	H5N5O5C6 (1)
Stoich.:	A5B5C5D6 (1)
Weight, g/mol:	227.029068
ΔH_f, kcal/mol:	29.75
Dipole, Da:	1.44
IP(EA), eV:	-11.25(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7,7-dinitro-5,6-dihydro-2H-benzotriazol-4-one

Drug info:

PubChemData

Smile

C1CC(C2=NNN=C2C1=O)([N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations