Geometry & MOs

Info

ID:	295116
PubChem CID:	117517813
Reduced:	BrN2O3C15H15 (1)
Stoich.:	AB2C3D15E15 (1)
Weight, g/mol:	351.01062
ΔH_f, kcal/mol:	-59.18
Dipole, Da:	6.93
IP(EA), eV:	-8.65(-1.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-bromo-8-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde

Drug info:

PubChemData

Smile

CC\1=C2CCCCC2=C(C(=O)/C1=C/3\C=C(NN3)C(=O)O)Br

DOS

IR

Vibrations