Geometry & MOs

Info

ID:	198659
PubChem CID:	79131811
Reduced:	NO2C16H21 (1)
Stoich.:	AB2C16D21 (1)
Weight, g/mol:	257.177964
ΔH_f, kcal/mol:	-62.41
Dipole, Da:	2.5
IP(EA), eV:	-9.6(0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3,5-dimethylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile

Drug info:

PubChemData

Smile

CC(CC(C1(CCOCC1)C#N)O)C2=CC=CC=C2

DOS

IR

Vibrations