Geometry & MOs

Info

ID:	49094
PubChem CID:	11528703
Reduced:	NPO3C10H14 (1)
Stoich.:	ABC3D10E14 (1)
Weight, g/mol:	227.069477
ΔH_f, kcal/mol:	-168.52
Dipole, Da:	4.66
IP(EA), eV:	-9.23(0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]benzonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CP(=O)(CCC(=O)N)O

DOS

IR

Vibrations