Geometry & MOs

Info

ID:	22577
PubChem CID:	597797
Reduced:	NC15H17 (1)
Stoich.:	AB15C17 (1)
Weight, g/mol:	211.1361
ΔH_f, kcal/mol:	73.92
Dipole, Da:	5.76
IP(EA), eV:	-9.51(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-oct-1-ynylbenzonitrile

Drug info:

PubChemData

Smile

CCCCCCC#CC1=CC=C(C=C1)C#N

DOS

IR

Vibrations