About carbon dioxide;2,4-dichloro-6-methylpyridine;methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;morpholine
carbon dioxide;2,4-dichloro-6-methylpyridine;methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;morpholine (PubChem CID 167623263) has the molecular formula C22H27Cl3N4O6
and a molecular weight of 549.84 g/mol. Its IUPAC name is carbon dioxide;2,4-dichloro-6-methylpyridine;methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;morpholine.
Molecular Properties
| Compound Name | carbon dioxide;2,4-dichloro-6-methylpyridine;methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;morpholine |
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| PubChem CID | 167623263 |
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| Molecular Formula | C22H27Cl3N4O6 |
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| Molecular Weight | 549.84 g/mol |
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| Exact Mass | 548.10 |
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| IUPAC Name | carbon dioxide;2,4-dichloro-6-methylpyridine;methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;morpholine |
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| SMILES | C1COCCN1.COC(=O)c1cc(Cl)cc(N2CCOCC2)n1.Cc1cc(Cl)cc(Cl)n1.O=C=O |
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| InChI | InChI=1S/C11H13ClN2O3.C6H5Cl2N.C4H9NO.CO2/c1-16-11(15)9-6-8(12)7-10(13-9)14-2-4-17-5-3-14;1-4-2-5(7)3-6(8)9-4;1-3-6-4-2-5-1;2-1-3/h6-7H,2-5H2,1H3;2-3H,1H3;5H,1-4H2; |
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| InChIKey | MSTIMXAHJIOBSD-UHFFFAOYSA-N |
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| XLogP | 3.08 |
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| TPSA | 119.95 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 549.84 |
| LogP ≤ 5 | 3.08 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of carbon dioxide;2,4-dichloro-6-methylpyridine;methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;morpholine?
The IUPAC name of carbon dioxide;2,4-dichloro-6-methylpyridine;methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;morpholine (CID 167623263) is carbon dioxide;2,4-dichloro-6-methylpyridine;methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;morpholine.
What is the SMILES notation for carbon dioxide;2,4-dichloro-6-methylpyridine;methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;morpholine?
The canonical SMILES for carbon dioxide;2,4-dichloro-6-methylpyridine;methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;morpholine is C1COCCN1.COC(=O)c1cc(Cl)cc(N2CCOCC2)n1.Cc1cc(Cl)cc(Cl)n1.O=C=O.
What is the InChIKey of carbon dioxide;2,4-dichloro-6-methylpyridine;methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;morpholine?
The InChIKey is MSTIMXAHJIOBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3.C6H5Cl2N.C4H9NO.CO2/c1-16-11(15)9-6-8(12)7-10(13-9)14-2-4-17-5-3-14;1-4-2-5(7)3-6(8)9-4;1-3-6-4-2-5-1;2-1-3/h6-7H,2-5H2,1H3;2-3H,1H3;5H,1-4H2;.
What are the key properties of carbon dioxide;2,4-dichloro-6-methylpyridine;methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;morpholine?
carbon dioxide;2,4-dichloro-6-methylpyridine;methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;morpholine has a molecular weight of 549.84 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2,4-dichloro-6-methylpyridine;methyl 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate;morpholine is sourced from PubChem (CID 167623263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).