Geometry & MOs

Info

ID:	294613
PubChem CID:	117473988
Reduced:	ClNO3C15H16 (1)
Stoich.:	ABC3D15E16 (1)
Weight, g/mol:	293.081871
ΔH_f, kcal/mol:	-47.78
Dipole, Da:	4.69
IP(EA), eV:	-8.76(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-chloro-5-(1-isocyanatocyclobutyl)-4-propan-2-yl-1,3-benzodioxole

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)C2(CC2)N=C=O)Cl)OCC3CC3

DOS

IR

Vibrations