Geometry & MOs

Info

ID:	295121
PubChem CID:	117517992
Reduced:	BrNO3C16H18 (1)
Stoich.:	ABC3D16E18 (1)
Weight, g/mol:	351.04701
ΔH_f, kcal/mol:	-52.12
Dipole, Da:	3.89
IP(EA), eV:	-8.74(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-bromo-4-cyclobutyloxy-2-(1-isocyanatocyclobutyl)-5-methoxybenzene

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)C2(CCC2)N=C=O)Br)OCC3CC3

DOS

IR

Vibrations