Geometry & MOs

Info

ID:	254453
PubChem CID:	103125391
Reduced:	BrO2N5H12C13 (1)
Stoich.:	AB2C5D12E13 (1)
Weight, g/mol:	178.085461
ΔH_f, kcal/mol:	52.77
Dipole, Da:	4.4
IP(EA), eV:	-9.76(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(1-methylpyrazol-4-yl)methyl]-1H-imidazol-2-one

Drug info:

PubChemData

Smile

COCCN1C(=C(C=N1)Br)C(=O)C2=C3C=NC=CN3N=C2

DOS

IR

Vibrations