Geometry & MOs

Info

ID:	395011
PubChem CID:	135024433
Reduced:	ClN4O4H11C14 (1)
Stoich.:	AB4C4D11E14 (1)
Weight, g/mol:	252.136159
ΔH_f, kcal/mol:	-49.87
Dipole, Da:	6.82
IP(EA), eV:	-9.48(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1S,2S,4S)-5-oxo-1-(4-oxobutyl)bicyclo[2.2.2]octane-2-carboxylate

Drug info:

PubChemData

Smile

CN1C(=O)C2=C(NC=C(C2C3=CC=C(C=C3)Cl)[N+](=O)[O-])NC1=O

DOS

IR

Vibrations