Geometry & MOs

Info

ID:	374123
PubChem CID:	131323986
Reduced:	ON2C12H14 (1)
Stoich.:	AB2C12D14 (1)
Weight, g/mol:	180.162649
ΔH_f, kcal/mol:	4.4
Dipole, Da:	5.92
IP(EA), eV:	-8.97(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(azepan-4-yl)-2-methylbutanenitrile

Drug info:

PubChemData

Smile

COC1=CC=CC2=C1CCCC2(C#N)N

DOS

IR

Vibrations