Geometry & MOs

Info

ID:	294027
PubChem CID:	117422832
Reduced:	ClNO3C13H14 (1)
Stoich.:	ABC3D13E14 (1)
Weight, g/mol:	267.066221
ΔH_f, kcal/mol:	-84.5
Dipole, Da:	4.37
IP(EA), eV:	-9.07(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-chloro-6-ethyl-7-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine

Drug info:

PubChemData

Smile

C1CCNC(C1)C2=C(C=C(C3=C2OCO3)C=O)Cl

DOS

IR

Vibrations