Geometry & MOs

Info

ID:	295122
PubChem CID:	117517994
Reduced:	BrNO3C16H18 (1)
Stoich.:	ABC3D16E18 (1)
Weight, g/mol:	351.04701
ΔH_f, kcal/mol:	-74.06
Dipole, Da:	7.21
IP(EA), eV:	-8.64(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-bromo-8-(1-isocyanatocyclobutyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine

Drug info:

PubChemData

Smile

COC1=C(C=C(C(=C1)Br)C2(CCC2)N=C=O)OC3CCC3

DOS

IR

Vibrations