About 1-oxidooxiran-1-ium
1-oxidooxiran-1-ium (PubChem CID 88606704) has the molecular formula C2H4O2
and a molecular weight of 60.05 g/mol. Its IUPAC name is 1-oxidooxiran-1-ium.
Molecular Properties
| Compound Name | 1-oxidooxiran-1-ium |
|---|
| PubChem CID | 88606704 |
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| Molecular Formula | C2H4O2 |
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| Molecular Weight | 60.05 g/mol |
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| Exact Mass | 60.02 |
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| IUPAC Name | 1-oxidooxiran-1-ium |
|---|
| SMILES | [O-][O+]1CC1 |
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| InChI | InChI=1S/C2H4O2/c3-4-1-2-4/h1-2H2 |
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| InChIKey | XUYKQQDSTGNPFV-UHFFFAOYSA-N |
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| XLogP | -1.17 |
|---|
| TPSA | 25.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | |
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| Heavy Atoms | 4 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 60.05 |
| LogP ≤ 5 | -1.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-oxidooxiran-1-ium?
The IUPAC name of 1-oxidooxiran-1-ium (CID 88606704) is 1-oxidooxiran-1-ium.
What is the SMILES notation for 1-oxidooxiran-1-ium?
The canonical SMILES for 1-oxidooxiran-1-ium is [O-][O+]1CC1.
What is the InChIKey of 1-oxidooxiran-1-ium?
The InChIKey is XUYKQQDSTGNPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O2/c3-4-1-2-4/h1-2H2.
What are the key properties of 1-oxidooxiran-1-ium?
1-oxidooxiran-1-ium has a molecular weight of 60.05 g/mol, XLogP of -1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxidooxiran-1-ium is sourced from PubChem (CID 88606704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).