Geometry & MOs

Info

ID:	398711
PubChem CID:	135034974
Reduced:	I2F3N4C37H45 (1)
Stoich.:	A2B3C4D37E45 (1)
Weight, g/mol:	268.142307
ΔH_f, kcal/mol:	-36.37
Dipole, Da:	21.7
IP(EA), eV:	-6.24(-3.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (3Z)-3-(2-methylpropylidene)-2,5-dioxopiperazine-1-carboxylate

Drug info:

PubChemData

Smile

CCCCCCCC[N+]1=C(N(C2=CC=CC=C21)C3=C(C(=CC=C3)N4C5=CC=CC=C5[N+](=C4I)CCCCCCCC)C(F)(F)F)I

DOS

IR

Vibrations