About 3-bromo-2,4-dihydrochromene-3-carbonitrile
3-bromo-2,4-dihydrochromene-3-carbonitrile (PubChem CID 131107497) has the molecular formula C10H8BrNO
and a molecular weight of 238.08 g/mol. Its IUPAC name is 3-bromo-2,4-dihydrochromene-3-carbonitrile.
Molecular Properties
| Compound Name | 3-bromo-2,4-dihydrochromene-3-carbonitrile |
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| PubChem CID | 131107497 |
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| Molecular Formula | C10H8BrNO |
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| Molecular Weight | 238.08 g/mol |
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| Exact Mass | 236.98 |
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| IUPAC Name | 3-bromo-2,4-dihydrochromene-3-carbonitrile |
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| SMILES | N#CC1(Br)COc2ccccc2C1 |
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| InChI | InChI=1S/C10H8BrNO/c11-10(6-12)5-8-3-1-2-4-9(8)13-7-10/h1-4H,5,7H2 |
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| InChIKey | QZBNKJJEFAFXOO-UHFFFAOYSA-N |
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| XLogP | 2.28 |
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| TPSA | 33.02 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 | 238.08 |
| LogP ≤ 5 | 2.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-bromo-2,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 3-bromo-2,4-dihydrochromene-3-carbonitrile (CID 131107497) is 3-bromo-2,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 3-bromo-2,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 3-bromo-2,4-dihydrochromene-3-carbonitrile is N#CC1(Br)COc2ccccc2C1.
What is the InChIKey of 3-bromo-2,4-dihydrochromene-3-carbonitrile?
The InChIKey is QZBNKJJEFAFXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO/c11-10(6-12)5-8-3-1-2-4-9(8)13-7-10/h1-4H,5,7H2.
What are the key properties of 3-bromo-2,4-dihydrochromene-3-carbonitrile?
3-bromo-2,4-dihydrochromene-3-carbonitrile has a molecular weight of 238.08 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 131107497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).