Geometry & MOs

Info

ID:	294840
PubChem CID:	117499103
Reduced:	BrN3O3C11H12 (1)
Stoich.:	AB3C3D11E12 (1)
Weight, g/mol:	313.01137
ΔH_f, kcal/mol:	-25.02
Dipole, Da:	4.14
IP(EA), eV:	-8.67(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-bromo-2-fluoro-5-(1-isocyanatocyclobutyl)-4-methoxy-3-methylbenzene

Drug info:

PubChemData

Smile

CC1=C(C=C(C(=C1C2=NOC(=N2)CN)OC)O)Br

DOS

IR

Vibrations