About 5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;2-methylpropanoyl chloride;propane
5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;2-methylpropanoyl chloride;propane (PubChem CID 158436584) has the molecular formula C25H38Br2ClI2N3O2
and a molecular weight of 861.67 g/mol. Its IUPAC name is 5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;2-methylpropanoyl chloride;propane.
Molecular Properties
| Compound Name | 5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;2-methylpropanoyl chloride;propane |
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| PubChem CID | 158436584 |
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| Molecular Formula | C25H38Br2ClI2N3O2 |
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| Molecular Weight | 861.67 g/mol |
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| Exact Mass | 858.91 |
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| IUPAC Name | 5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;2-methylpropanoyl chloride;propane |
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| SMILES | CC(C)C(=O)Cc1cncc(Br)c1.CC(C)C(=O)Cl.CCC.CCC(I)I.Nc1cncc(Br)c1 |
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| InChI | InChI=1S/C10H12BrNO.C5H5BrN2.C4H7ClO.C3H6I2.C3H8/c1-7(2)10(13)4-8-3-9(11)6-12-5-8;6-4-1-5(7)3-8-2-4;1-3(2)4(5)6;1-2-3(4)5;1-3-2/h3,5-7H,4H2,1-2H3;1-3H,7H2;3H,1-2H3;3H,2H2,1H3;3H2,1-2H3 |
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| InChIKey | HCHMMURHCMHPOI-UHFFFAOYSA-N |
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| XLogP | 9.45 |
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| TPSA | 85.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 861.67 |
| LogP ≤ 5 | 9.45 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;2-methylpropanoyl chloride;propane?
The IUPAC name of 5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;2-methylpropanoyl chloride;propane (CID 158436584) is 5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;2-methylpropanoyl chloride;propane.
What is the SMILES notation for 5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;2-methylpropanoyl chloride;propane?
The canonical SMILES for 5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;2-methylpropanoyl chloride;propane is CC(C)C(=O)Cc1cncc(Br)c1.CC(C)C(=O)Cl.CCC.CCC(I)I.Nc1cncc(Br)c1.
What is the InChIKey of 5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;2-methylpropanoyl chloride;propane?
The InChIKey is HCHMMURHCMHPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO.C5H5BrN2.C4H7ClO.C3H6I2.C3H8/c1-7(2)10(13)4-8-3-9(11)6-12-5-8;6-4-1-5(7)3-8-2-4;1-3(2)4(5)6;1-2-3(4)5;1-3-2/h3,5-7H,4H2,1-2H3;1-3H,7H2;3H,1-2H3;3H,2H2,1H3;3H2,1-2H3.
What are the key properties of 5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;2-methylpropanoyl chloride;propane?
5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;2-methylpropanoyl chloride;propane has a molecular weight of 861.67 g/mol, XLogP of 9.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;2-methylpropanoyl chloride;propane is sourced from PubChem (CID 158436584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).