Geometry & MOs

Info

ID:	444778
PubChem CID:	135263534
Reduced:	N2O3C5H6 (1)
Stoich.:	A2B3C5D6 (1)
Weight, g/mol:	221.105193
ΔH_f, kcal/mol:	-44.41
Dipole, Da:	5.06
IP(EA), eV:	-10.49(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aS,8aS)-4a,8,8-trimethyl-7-oxo-3,8a-dihydro-2H-1,4-benzodioxine-6-carbonitrile

Drug info:

PubChemData

Smile

CCC(=O)OC1=CON=N1

DOS

IR

Vibrations