About 2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate
2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate (PubChem CID 157265296) has the molecular formula C16H15Br2FI19N2O5-
and a molecular weight of 2905.29 g/mol. Its IUPAC name is 2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate.
Molecular Properties
| Compound Name | 2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate |
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| PubChem CID | 157265296 |
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| Molecular Formula | C16H15Br2FI19N2O5- |
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| Molecular Weight | 2905.29 g/mol |
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| Exact Mass | 2903.12 |
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| IUPAC Name | 2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate |
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| SMILES | CCOC(=O)c1cc(Br)ncc1OCC.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.O=C(O)c1cc(Br)ncc1F |
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| InChI | InChI=1S/C10H12BrNO3.C6H3BrFNO2.I19/c1-3-14-8-6-12-9(11)5-7(8)10(13)15-4-2;7-5-1-3(6(10)11)4(8)2-9-5;1-11-13(4)15(6)17(8)19(10)18(9)16(7)14(5)12(2)3/h5-6H,3-4H2,1-2H3;1-2H,(H,10,11);/q;;-1 |
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| InChIKey | CBBSJSIHUFWFIX-UHFFFAOYSA-N |
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| XLogP | 17.05 |
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| TPSA | 98.61 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 2905.29 |
| LogP ≤ 5 | 17.05 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Analyze 2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate?
The IUPAC name of 2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate (CID 157265296) is 2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate.
What is the SMILES notation for 2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate?
The canonical SMILES for 2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate is CCOC(=O)c1cc(Br)ncc1OCC.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.O=C(O)c1cc(Br)ncc1F.
What is the InChIKey of 2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate?
The InChIKey is CBBSJSIHUFWFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3.C6H3BrFNO2.I19/c1-3-14-8-6-12-9(11)5-7(8)10(13)15-4-2;7-5-1-3(6(10)11)4(8)2-9-5;1-11-13(4)15(6)17(8)19(10)18(9)16(7)14(5)12(2)3/h5-6H,3-4H2,1-2H3;1-2H,(H,10,11);/q;;-1.
What are the key properties of 2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate?
2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate has a molecular weight of 2905.29 g/mol, XLogP of 17.05, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate is sourced from PubChem (CID 157265296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).