Geometry & MOs

Info

ID:	391039
PubChem CID:	135002389
Reduced:	ClN3O5H12C14 (1)
Stoich.:	AB3C5D12E14 (1)
Weight, g/mol:	214.990469
ΔH_f, kcal/mol:	-87.11
Dipole, Da:	5.09
IP(EA), eV:	-9.42(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(5,6-dichloropyridin-3-yl)but-3-en-1-one

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H](C#N)[C@]1(C2=C(C=CC(=C2)Cl)NC1=O)C[N+](=O)[O-]

DOS

IR

Vibrations