Geometry & MOs

Info

ID:	296205
PubChem CID:	117560690
Reduced:	ClON4H9C12 (1)
Stoich.:	ABC4D9E12 (1)
Weight, g/mol:	231.148396
ΔH_f, kcal/mol:	57.82
Dipole, Da:	7.07
IP(EA), eV:	-9.04(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(4-ethylpiperazin-1-yl)-2-methylpyrimidine-4-carbonitrile

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)NC2=NC=NC(=C2)C#N

DOS

IR

Vibrations