About 7-ethynyl-3,4-dihydroisochromen-1-one
7-ethynyl-3,4-dihydroisochromen-1-one (PubChem CID 167723010) has the molecular formula C11H8O2
and a molecular weight of 172.18 g/mol. Its IUPAC name is 7-ethynyl-3,4-dihydroisochromen-1-one.
Molecular Properties
| Compound Name | 7-ethynyl-3,4-dihydroisochromen-1-one |
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| PubChem CID | 167723010 |
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| Molecular Formula | C11H8O2 |
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| Molecular Weight | 172.18 g/mol |
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| Exact Mass | 172.05 |
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| IUPAC Name | 7-ethynyl-3,4-dihydroisochromen-1-one |
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| SMILES | C#Cc1ccc2c(c1)C(=O)OCC2 |
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| InChI | InChI=1S/C11H8O2/c1-2-8-3-4-9-5-6-13-11(12)10(9)7-8/h1,3-4,7H,5-6H2 |
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| InChIKey | NBQDHDMAXPXORZ-UHFFFAOYSA-N |
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| XLogP | 1.38 |
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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 | 13 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 172.18 |
| LogP ≤ 5 | 1.38 |
| 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 7-ethynyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 7-ethynyl-3,4-dihydroisochromen-1-one (CID 167723010) is 7-ethynyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 7-ethynyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 7-ethynyl-3,4-dihydroisochromen-1-one is C#Cc1ccc2c(c1)C(=O)OCC2.
What is the InChIKey of 7-ethynyl-3,4-dihydroisochromen-1-one?
The InChIKey is NBQDHDMAXPXORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O2/c1-2-8-3-4-9-5-6-13-11(12)10(9)7-8/h1,3-4,7H,5-6H2.
What are the key properties of 7-ethynyl-3,4-dihydroisochromen-1-one?
7-ethynyl-3,4-dihydroisochromen-1-one has a molecular weight of 172.18 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 167723010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).