Geometry & MOs

Info

ID:	411478
PubChem CID:	135084309
Reduced:	ClOH13C14 (1)
Stoich.:	ABC13D14 (1)
Weight, g/mol:	221.032422
ΔH_f, kcal/mol:	-9.05
Dipole, Da:	3.55
IP(EA), eV:	-9.55(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-(1,3-benzodioxol-5-yl)-3-nitroprop-2-en-1-one

Drug info:

PubChemData

Smile

C1CC(=CC(=O)C1)/C=C/C2=CC(=CC=C2)Cl

DOS

IR

Vibrations