Geometry & MOs

Info

ID:	403419
PubChem CID:	135060194
Reduced:	ClIN2F3O4H23C30 (1)
Stoich.:	ABC2D3E4F23G30 (1)
Weight, g/mol:	334.131742
ΔH_f, kcal/mol:	-222.46
Dipole, Da:	3.51
IP(EA), eV:	-8.66(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4E)-4-benzylidene-2-(2-nitrophenyl)-5-oxoheptanenitrile

Drug info:

PubChemData

Smile

CCOC(=O)N1C2=C(C=CC(=C2)C(F)(F)F)C3=C1N(C(=C(C3C4=CC=CC=C4Cl)I)C5=CC=CC=C5)C(=O)OCC

DOS

IR

Vibrations