About 3,4-dibromo-2-ethynyl-2H-furan-5-one
3,4-dibromo-2-ethynyl-2H-furan-5-one (PubChem CID 10423011) has the molecular formula C6H2Br2O2
and a molecular weight of 265.89 g/mol. Its IUPAC name is 3,4-dibromo-2-ethynyl-2H-furan-5-one.
Molecular Properties
| Compound Name | 3,4-dibromo-2-ethynyl-2H-furan-5-one |
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| PubChem CID | 10423011 |
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| Molecular Formula | C6H2Br2O2 |
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| Molecular Weight | 265.89 g/mol |
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| Exact Mass | 263.84 |
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| IUPAC Name | 3,4-dibromo-2-ethynyl-2H-furan-5-one |
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| SMILES | C#CC1OC(=O)C(Br)=C1Br |
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| InChI | InChI=1S/C6H2Br2O2/c1-2-3-4(7)5(8)6(9)10-3/h1,3H |
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| InChIKey | LCRMNDGPFVMKPP-UHFFFAOYSA-N |
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| XLogP | 1.55 |
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| TPSA | 26.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 10 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 265.89 |
| LogP ≤ 5 | 1.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3,4-dibromo-2-ethynyl-2H-furan-5-one?
The IUPAC name of 3,4-dibromo-2-ethynyl-2H-furan-5-one (CID 10423011) is 3,4-dibromo-2-ethynyl-2H-furan-5-one.
What is the SMILES notation for 3,4-dibromo-2-ethynyl-2H-furan-5-one?
The canonical SMILES for 3,4-dibromo-2-ethynyl-2H-furan-5-one is C#CC1OC(=O)C(Br)=C1Br.
What is the InChIKey of 3,4-dibromo-2-ethynyl-2H-furan-5-one?
The InChIKey is LCRMNDGPFVMKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Br2O2/c1-2-3-4(7)5(8)6(9)10-3/h1,3H.
What are the key properties of 3,4-dibromo-2-ethynyl-2H-furan-5-one?
3,4-dibromo-2-ethynyl-2H-furan-5-one has a molecular weight of 265.89 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-2-ethynyl-2H-furan-5-one is sourced from PubChem (CID 10423011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).