About 6-bromo-3-methylchromen-2-one
6-bromo-3-methylchromen-2-one (PubChem CID 14956088) has the molecular formula C10H7BrO2
and a molecular weight of 239.07 g/mol. Its IUPAC name is 6-bromo-3-methylchromen-2-one.
Molecular Properties
| Compound Name | 6-bromo-3-methylchromen-2-one |
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| PubChem CID | 14956088 |
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| Molecular Formula | C10H7BrO2 |
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| Molecular Weight | 239.07 g/mol |
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| Exact Mass | 237.96 |
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| IUPAC Name | 6-bromo-3-methylchromen-2-one |
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| SMILES | Cc1cc2cc(Br)ccc2oc1=O |
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| InChI | InChI=1S/C10H7BrO2/c1-6-4-7-5-8(11)2-3-9(7)13-10(6)12/h2-5H,1H3 |
|---|
| InChIKey | AHBIPVXJTQRABN-UHFFFAOYSA-N |
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| XLogP | 2.86 |
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| TPSA | 30.21 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 |
|---|
| MW ≤ 500 | 239.07 |
| LogP ≤ 5 | 2.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cumarine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-bromo-3-methylchromen-2-one?
The IUPAC name of 6-bromo-3-methylchromen-2-one (CID 14956088) is 6-bromo-3-methylchromen-2-one.
What is the SMILES notation for 6-bromo-3-methylchromen-2-one?
The canonical SMILES for 6-bromo-3-methylchromen-2-one is Cc1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-3-methylchromen-2-one?
The InChIKey is AHBIPVXJTQRABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO2/c1-6-4-7-5-8(11)2-3-9(7)13-10(6)12/h2-5H,1H3.
What are the key properties of 6-bromo-3-methylchromen-2-one?
6-bromo-3-methylchromen-2-one has a molecular weight of 239.07 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methylchromen-2-one is sourced from PubChem (CID 14956088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).