1-oxopyrimidin-1-ium-2-one

C4H3N2O2+ — CID 19591341

IUPAC1-oxopyrimidin-1-ium-2-one
SMILESO=C1N=CC=C[N+]1=O
InChIInChI=1S/C4H3N2O2/c7-4-5-2-1-3-6(4)8/h1-3H/q+1
InChIKeyOIRZJEOTZZNNLA-UHFFFAOYSA-N
MW111.08 g/mol
LogP0.48
Rot. Bonds

About 1-oxopyrimidin-1-ium-2-one

1-oxopyrimidin-1-ium-2-one (PubChem CID 19591341) has the molecular formula C4H3N2O2+ and a molecular weight of 111.08 g/mol. Its IUPAC name is 1-oxopyrimidin-1-ium-2-one.

Molecular Properties

Compound Name1-oxopyrimidin-1-ium-2-one
PubChem CID19591341
Molecular FormulaC4H3N2O2+
Molecular Weight111.08 g/mol
Exact Mass111.02
IUPAC Name1-oxopyrimidin-1-ium-2-one
SMILESO=C1N=CC=C[N+]1=O
InChIInChI=1S/C4H3N2O2/c7-4-5-2-1-3-6(4)8/h1-3H/q+1
InChIKeyOIRZJEOTZZNNLA-UHFFFAOYSA-N
XLogP0.48
TPSA49.51 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.08
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Methoxypyrimidin-2(1h)-one
CID 13302365
1-Hydroxypyrimidin-2(1H)-one
CID 15649416
2H-pyrimidin-1-ium 1-oxide
CID 17856676
1-Iodopyrimidin-2-one
CID 19089727
1-Oxidopyrimidin-2-one
CID 66554964
Pyrimidine-2-ol-1-oxide hydrochloride
CID 86720849
1-Hydroxypyrimidin-2-one;iron
CID 90200907
1-Hydroxypyrimidin-2-one;iron(3+)
CID 90200992
1-Hydroxypyrimidin-2-one;ZINC
CID 161012987

Frequently Asked Questions

What is the IUPAC name of 1-oxopyrimidin-1-ium-2-one?
The IUPAC name of 1-oxopyrimidin-1-ium-2-one (CID 19591341) is 1-oxopyrimidin-1-ium-2-one.
What is the SMILES notation for 1-oxopyrimidin-1-ium-2-one?
The canonical SMILES for 1-oxopyrimidin-1-ium-2-one is O=C1N=CC=C[N+]1=O.
What is the InChIKey of 1-oxopyrimidin-1-ium-2-one?
The InChIKey is OIRZJEOTZZNNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N2O2/c7-4-5-2-1-3-6(4)8/h1-3H/q+1.
What are the key properties of 1-oxopyrimidin-1-ium-2-one?
1-oxopyrimidin-1-ium-2-one has a molecular weight of 111.08 g/mol, XLogP of 0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxopyrimidin-1-ium-2-one is sourced from PubChem (CID 19591341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).