About 1-oxo-2H-pyrrol-1-ium-3-one
1-oxo-2H-pyrrol-1-ium-3-one (PubChem CID 18533692) has the molecular formula C4H4NO2+
and a molecular weight of 98.08 g/mol. Its IUPAC name is 1-oxo-2H-pyrrol-1-ium-3-one.
Molecular Properties
| Compound Name | 1-oxo-2H-pyrrol-1-ium-3-one |
|---|
| PubChem CID | 18533692 |
|---|
| Molecular Formula | C4H4NO2+ |
|---|
| Molecular Weight | 98.08 g/mol |
|---|
| Exact Mass | 98.02 |
|---|
| IUPAC Name | 1-oxo-2H-pyrrol-1-ium-3-one |
|---|
| SMILES | O=C1C=C[N+](=O)C1 |
|---|
| InChI | InChI=1S/C4H4NO2/c6-4-1-2-5(7)3-4/h1-2H,3H2/q+1 |
|---|
| InChIKey | TXVGHDPLJRYKPI-UHFFFAOYSA-N |
|---|
| XLogP | -0.14 |
|---|
| TPSA | 37.15 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 7 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 98.08 |
| LogP ≤ 5 | -0.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Analyze 1-oxo-2H-pyrrol-1-ium-3-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 1-oxo-2H-pyrrol-1-ium-3-one?
The IUPAC name of 1-oxo-2H-pyrrol-1-ium-3-one (CID 18533692) is 1-oxo-2H-pyrrol-1-ium-3-one.
What is the SMILES notation for 1-oxo-2H-pyrrol-1-ium-3-one?
The canonical SMILES for 1-oxo-2H-pyrrol-1-ium-3-one is O=C1C=C[N+](=O)C1.
What is the InChIKey of 1-oxo-2H-pyrrol-1-ium-3-one?
The InChIKey is TXVGHDPLJRYKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4NO2/c6-4-1-2-5(7)3-4/h1-2H,3H2/q+1.
What are the key properties of 1-oxo-2H-pyrrol-1-ium-3-one?
1-oxo-2H-pyrrol-1-ium-3-one has a molecular weight of 98.08 g/mol, XLogP of -0.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2H-pyrrol-1-ium-3-one is sourced from PubChem (CID 18533692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).