Geometry & MOs

Info

ID:	294029
PubChem CID:	117422836
Reduced:	ClNO3C13H14 (1)
Stoich.:	ABC3D13E14 (1)
Weight, g/mol:	267.066221
ΔH_f, kcal/mol:	-95.23
Dipole, Da:	5.09
IP(EA), eV:	-9.07(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-chloro-8-(isocyanatomethyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine

Drug info:

PubChemData

Smile

CC(C)C1=C2C(=C(C=C1CN=C=O)Cl)OCCO2

DOS

IR

Vibrations