Geometry & MOs

Info

ID:	208766
PubChem CID:	80581641
Reduced:	ClN3O3C12H12 (1)
Stoich.:	AB3C3D12E12 (1)
Weight, g/mol:	270.136828
ΔH_f, kcal/mol:	-18.8
Dipole, Da:	5.43
IP(EA), eV:	-8.87(-1.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-ethyl-3-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]imidazol-2-one

Drug info:

PubChemData

Smile

CCN1C=CN(C1=O)CC2=C(C=CC(=C2)[N+](=O)[O-])Cl

DOS

IR

Vibrations