Geometry & MOs

Info

ID:	398248
PubChem CID:	135032494
Reduced:	F5H11C16 (1)
Stoich.:	A5B11C16 (1)
Weight, g/mol:	258.136828
ΔH_f, kcal/mol:	-173.74
Dipole, Da:	1.92
IP(EA), eV:	-9.37(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3,3,4-trimethyl-2-nitropent-4-enyl)benzonitrile

Drug info:

PubChemData

Smile

C/C(=C\C1=CC=CC=C1)/CC2=C(C(=C(C(=C2F)F)F)F)F

DOS

IR

Vibrations