About magnesium;methylbenzene;oxolane;bromide
magnesium;methylbenzene;oxolane;bromide (PubChem CID 131728595) has the molecular formula C11H15BrMgO
and a molecular weight of 267.45 g/mol. Its IUPAC name is magnesium;methylbenzene;oxolane;bromide.
Molecular Properties
| Compound Name | magnesium;methylbenzene;oxolane;bromide |
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| PubChem CID | 131728595 |
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| Molecular Formula | C11H15BrMgO |
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| Molecular Weight | 267.45 g/mol |
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| Exact Mass | 266.02 |
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| IUPAC Name | magnesium;methylbenzene;oxolane;bromide |
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| SMILES | C1CCOC1.Cc1[c-]cccc1.[Br-].[Mg+2] |
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| InChI | InChI=1S/C7H7.C4H8O.BrH.Mg/c1-7-5-3-2-4-6-7;1-2-4-5-3-1;;/h2-5H,1H3;1-4H2;1H;/q-1;;;+2/p-1 |
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| InChIKey | NGKDDXUGWYGIRZ-UHFFFAOYSA-M |
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| XLogP | -0.78 |
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| TPSA | 9.23 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 | 14 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 267.45 |
| LogP ≤ 5 | -0.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of magnesium;methylbenzene;oxolane;bromide?
The IUPAC name of magnesium;methylbenzene;oxolane;bromide (CID 131728595) is magnesium;methylbenzene;oxolane;bromide.
What is the SMILES notation for magnesium;methylbenzene;oxolane;bromide?
The canonical SMILES for magnesium;methylbenzene;oxolane;bromide is C1CCOC1.Cc1[c-]cccc1.[Br-].[Mg+2].
What is the InChIKey of magnesium;methylbenzene;oxolane;bromide?
The InChIKey is NGKDDXUGWYGIRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7.C4H8O.BrH.Mg/c1-7-5-3-2-4-6-7;1-2-4-5-3-1;;/h2-5H,1H3;1-4H2;1H;/q-1;;;+2/p-1.
What are the key properties of magnesium;methylbenzene;oxolane;bromide?
magnesium;methylbenzene;oxolane;bromide has a molecular weight of 267.45 g/mol, XLogP of -0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;methylbenzene;oxolane;bromide is sourced from PubChem (CID 131728595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).