Geometry & MOs

Info

ID:	50872
PubChem CID:	12013462
Reduced:	N2O6H16C17 (1)
Stoich.:	A2B6C16D17 (1)
Weight, g/mol:	426.088557
ΔH_f, kcal/mol:	-127.87
Dipole, Da:	5.48
IP(EA), eV:	-10.33(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1R,4R)-4-[(4-methylphenyl)sulfonyl-nitromethyl]cyclopent-2-en-1-yl]isoindole-1,3-dione

Drug info:

PubChemData

Smile

CCOC(=O)C([C@@H]1C[C@H](C=C1)N2C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-]

DOS

IR

Vibrations