Geometry & MOs

Info

ID:	403329
PubChem CID:	135059760
Reduced:	ClIN2O2F3C29H29 (1)
Stoich.:	ABC2D2E3F29G29 (1)
Weight, g/mol:	354.07712
ΔH_f, kcal/mol:	-197.85
Dipole, Da:	5.67
IP(EA), eV:	-9.31(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4E)-4-[(4-chlorophenyl)methylidene]-2-(2-nitrophenyl)-5-oxohexanenitrile

Drug info:

PubChemData

Smile

CCCCCCC1=C(C(=C2C3=C(C=C(C=C3)C(F)(F)F)N(C2=N1)C(=O)OCC(C)C)C4=CC=CC=C4Cl)I

DOS

IR

Vibrations