About 2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate
2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate (PubChem CID 157130067) has the molecular formula C27H19Cl4FN4O6
and a molecular weight of 656.28 g/mol. Its IUPAC name is 2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate.
Molecular Properties
| Compound Name | 2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate |
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| PubChem CID | 157130067 |
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| Molecular Formula | C27H19Cl4FN4O6 |
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| Molecular Weight | 656.28 g/mol |
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| Exact Mass | 654.00 |
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| IUPAC Name | 2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate |
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| SMILES | CCOC(=O)c1cc(F)cc(NC(=O)c2cccnc2Cl)c1.O=C(Cl)c1cccnc1Cl.O=C(O)c1cccnc1Cl |
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| InChI | InChI=1S/C15H12ClFN2O3.C6H3Cl2NO.C6H4ClNO2/c1-2-22-15(21)9-6-10(17)8-11(7-9)19-14(20)12-4-3-5-18-13(12)16;7-5-4(6(8)10)2-1-3-9-5;7-5-4(6(9)10)2-1-3-8-5/h3-8H,2H2,1H3,(H,19,20);1-3H;1-3H,(H,9,10) |
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| InChIKey | AIYRMXWEBKBAFX-UHFFFAOYSA-N |
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| XLogP | 6.85 |
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| TPSA | 148.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 656.28 |
| LogP ≤ 5 | 6.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate?
The IUPAC name of 2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate (CID 157130067) is 2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate.
What is the SMILES notation for 2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate?
The canonical SMILES for 2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate is CCOC(=O)c1cc(F)cc(NC(=O)c2cccnc2Cl)c1.O=C(Cl)c1cccnc1Cl.O=C(O)c1cccnc1Cl.
What is the InChIKey of 2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate?
The InChIKey is AIYRMXWEBKBAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O3.C6H3Cl2NO.C6H4ClNO2/c1-2-22-15(21)9-6-10(17)8-11(7-9)19-14(20)12-4-3-5-18-13(12)16;7-5-4(6(8)10)2-1-3-9-5;7-5-4(6(9)10)2-1-3-8-5/h3-8H,2H2,1H3,(H,19,20);1-3H;1-3H,(H,9,10).
What are the key properties of 2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate?
2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate has a molecular weight of 656.28 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate is sourced from PubChem (CID 157130067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).