Geometry & MOs

Info

ID:	303873
PubChem CID:	124490524
Reduced:	ClN2O2H11C12 (1)
Stoich.:	AB2C2D11E12 (1)
Weight, g/mol:	263.98983
ΔH_f, kcal/mol:	-19.34
Dipole, Da:	2.94
IP(EA), eV:	-8.66(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-1-(4-bromophenyl)-4-oxopyrrolidine-3-carbonitrile

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)N2C[C@@H](C(=O)C2)C#N)Cl

DOS

IR

Vibrations