Geometry & MOs

Info

ID:	29030
PubChem CID:	831236
Reduced:	ON5H19C20 (1)
Stoich.:	AB5C19D20 (1)
Weight, g/mol:	216.11503
ΔH_f, kcal/mol:	112.67
Dipole, Da:	4.88
IP(EA), eV:	-8.8(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E)-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one

Drug info:

PubChemData

Smile

CN1CC=C2[C@H](C1)[C@@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC=C(C=C3)OC

DOS

IR

Vibrations