Geometry & MOs

Info

ID:	342249
PubChem CID:	127265026
Reduced:	SN3O4C15H17 (1)
Stoich.:	AB3C4D15E17 (1)
Weight, g/mol:	272.116092
ΔH_f, kcal/mol:	-40.95
Dipole, Da:	4.52
IP(EA), eV:	-9.15(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1,3-benzodioxol-5-yl)-N-(1-cyano-2-methylpropyl)prop-2-enamide

Drug info:

PubChemData

Smile

CCCCN1C(=O)C(=CC2=CC(=C(C=C2)OC)[N+](=O)[O-])NC1=S

DOS

IR

Vibrations