About 5-chloro-7-methyl-1-benzofuran-3-one
5-chloro-7-methyl-1-benzofuran-3-one (PubChem CID 43511761) has the molecular formula C9H7ClO2
and a molecular weight of 182.61 g/mol. Its IUPAC name is 5-chloro-7-methyl-1-benzofuran-3-one.
Molecular Properties
| Compound Name | 5-chloro-7-methyl-1-benzofuran-3-one |
|---|
| PubChem CID | 43511761 |
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| Molecular Formula | C9H7ClO2 |
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| Molecular Weight | 182.61 g/mol |
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| Exact Mass | 182.01 |
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| IUPAC Name | 5-chloro-7-methyl-1-benzofuran-3-one |
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| SMILES | Cc1cc(Cl)cc2c1OCC2=O |
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| InChI | InChI=1S/C9H7ClO2/c1-5-2-6(10)3-7-8(11)4-12-9(5)7/h2-3H,4H2,1H3 |
|---|
| InChIKey | DLGZIURWRJSTCJ-UHFFFAOYSA-N |
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| XLogP | 2.22 |
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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 | 12 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 182.61 |
| LogP ≤ 5 | 2.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 5-chloro-7-methyl-1-benzofuran-3-one?
The IUPAC name of 5-chloro-7-methyl-1-benzofuran-3-one (CID 43511761) is 5-chloro-7-methyl-1-benzofuran-3-one.
What is the SMILES notation for 5-chloro-7-methyl-1-benzofuran-3-one?
The canonical SMILES for 5-chloro-7-methyl-1-benzofuran-3-one is Cc1cc(Cl)cc2c1OCC2=O.
What is the InChIKey of 5-chloro-7-methyl-1-benzofuran-3-one?
The InChIKey is DLGZIURWRJSTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO2/c1-5-2-6(10)3-7-8(11)4-12-9(5)7/h2-3H,4H2,1H3.
What are the key properties of 5-chloro-7-methyl-1-benzofuran-3-one?
5-chloro-7-methyl-1-benzofuran-3-one has a molecular weight of 182.61 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-methyl-1-benzofuran-3-one is sourced from PubChem (CID 43511761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).