Geometry & MOs

Info

ID:	342689
PubChem CID:	127265849
Reduced:	ON5C18H21 (1)
Stoich.:	AB5C18D21 (1)
Weight, g/mol:	293.152812
ΔH_f, kcal/mol:	52.03
Dipole, Da:	4.21
IP(EA), eV:	-9.46(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(4-oxo-6-propyl-1H-pyrimidin-2-yl)but-1-enyl]benzonitrile

Drug info:

PubChemData

Smile

CCCC1=CC(=O)N=C(N1)C(=CC2=CC3=C(C=C2)N(N=N3)C)CC

DOS

IR

Vibrations