Geometry & MOs

Info

ID:	302893
PubChem CID:	124398364
Reduced:	ClN3O6H18C24 (1)
Stoich.:	AB3C6D18E24 (1)
Weight, g/mol:	411.143035
ΔH_f, kcal/mol:	20.04
Dipole, Da:	6.28
IP(EA), eV:	-9.48(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4Z)-4-[[3-methoxy-4-[(2-methylpropan-2-yl)oxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)/C=C(/C#N)\C2=CC(=CC=C2)[N+](=O)[O-])Cl)OCC3=CC(=CC=C3)[N+](=O)[O-]

DOS

IR

Vibrations