Geometry & MOs

Info

ID:	294940
PubChem CID:	117506694
Reduced:	BrNO3C14H14 (1)
Stoich.:	ABC3D14E14 (1)
Weight, g/mol:	323.01571
ΔH_f, kcal/mol:	-86.39
Dipole, Da:	5.6
IP(EA), eV:	-8.9(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-2,3-dihydro-1,4-benzodioxine

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations