Geometry & MOs

Info

ID:	127713
PubChem CID:	51012620
Reduced:	ClO2H11C15 (1)
Stoich.:	AB2C11D15 (1)
Weight, g/mol:	183.008706
ΔH_f, kcal/mol:	-17.5
Dipole, Da:	2.24
IP(EA), eV:	-10.34(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,4S,5R)-7-chloro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonitrile

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=O)[C@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)C4Cl

DOS

IR

Vibrations