Geometry & MOs

Info

ID:	388099
PubChem CID:	134988166
Reduced:	BrNOC12H12 (1)
Stoich.:	ABCD12E12 (1)
Weight, g/mol:	218.975692
ΔH_f, kcal/mol:	17.63
Dipole, Da:	2.48
IP(EA), eV:	-8.99(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

O-(2,4-dioxo-3-azabicyclo[3.2.0]heptan-3-yl) chloromethanethioate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)Br)/C=C/CCC#N

DOS

IR

Vibrations