Geometry & MOs

Info

ID:	55236
PubChem CID:	17389937
Reduced:	N2O5C11H12 (1)
Stoich.:	A2B5C11D12 (1)
Weight, g/mol:	176.069811
ΔH_f, kcal/mol:	-124.3
Dipole, Da:	3.66
IP(EA), eV:	-10.76(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6E)-6-(5-amino-1,2-dihydro-1,2,4-triazol-3-ylidene)cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)[N+](=O)[O-])CNC(=O)CCC(=O)O

DOS

IR

Vibrations