Potassium;6-chloro-3-methylpyridine-2-carboxylate;ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 1-hydroxy-3-methylpyridin-1-ium-2-carboxylate;ethyl 3-methylpyridine-2-carboxylate;3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoic acid;methyl 3-[2-(6-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-2,4-dimethylbenzoate;methyl 3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoate;3-methylpyridine-2-carboxylic acid
C108H111Cl3KN8O22+ — CID 159942113
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACpotassium;6-chloro-3-methylpyridine-2-carboxylate;ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 1-hydroxy-3-methylpyridin-1-ium-2-carboxylate;ethyl 3-methylpyridine-2-carboxylate;3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoic acid;methyl 3-[2-(6-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-2,4-dimethylbenzoate;methyl 3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoate;3-methylpyridine-2-carboxylic acid
SMILESCCOC(=O)c1c(C)ccc[n+]1O.CCOC(=O)c1nc(Cl)ccc1C.CCOC(=O)c1ncccc1C.COC(=O)c1ccc(C)c(CC(=O)c2nc(-c3cccc(CO)c3)ccc2C)c1C.COC(=O)c1ccc(C)c(CC(=O)c2nc(Cl)ccc2C)c1C.Cc1ccc(-c2cccc(CO)c2)nc1C(=O)Cc1c(C)ccc(C(=O)O)c1C.Cc1ccc(Cl)nc1C(=O)[O-].Cc1cccnc1C(=O)O.[K+]
InChIInChI=1S/C25H25NO4.C24H23NO4.C18H18ClNO3.C9H10ClNO2.C9H12NO3.C9H11NO2.C7H6ClNO2.C7H7NO2.K/c1-15-8-10-20(25(29)30-4)17(3)21(15)13-23(28)24-16(2)9-11-22(26-24)19-7-5-6-18(12-19)14-27;1-14-7-9-19(24(28)29)16(3)20(14)12-22(27)23-15(2)8-10-21(25-23)18-6-4-5-17(11-18)13-26;1-10-5-7-13(18(22)23-4)12(3)14(10)9-15(21)17-11(2)6-8-16(19)20-17;1-3-13-9(12)8-6(2)4-5-7(10)11-8;1-3-13-9(11)8-7(2)5-4-6-10(8)12;1-3-12-9(11)8-7(2)5-4-6-10-8;1-4-2-3-5(8)9-6(4)7(10)11;1-5-3-2-4-8-6(5)7(9)10;/h5-12,27H,13-14H2,1-4H3;4-11,26H,12-13H2,1-3H3,(H,28,29);5-8H,9H2,1-4H3;4-5H,3H2,1-2H3;4-6,12H,3H2,1-2H3;4-6H,3H2,1-2H3;2-3H,1H3,(H,10,11);2-4H,1H3,(H,9,10);/q;;;;+1;;;;+1/p-1
InChIKeySZGZNBVMZJGAPT-UHFFFAOYSA-M
MW2018.57 g/mol
LogP15.52
Rot. Bonds24
About Potassium;6-chloro-3-methylpyridine-2-carboxylate;ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 1-hydroxy-3-methylpyridin-1-ium-2-carboxylate;ethyl 3-methylpyridine-2-carboxylate;3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoic acid;methyl 3-[2-(6-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-2,4-dimethylbenzoate;methyl 3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoate;3-methylpyridine-2-carboxylic acid
Potassium;6-chloro-3-methylpyridine-2-carboxylate;ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 1-hydroxy-3-methylpyridin-1-ium-2-carboxylate;ethyl 3-methylpyridine-2-carboxylate;3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoic acid;methyl 3-[2-(6-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-2,4-dimethylbenzoate;methyl 3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoate;3-methylpyridine-2-carboxylic acid (PubChem CID 159942113) has the molecular formula C108H111Cl3KN8O22+ and a molecular weight of 2018.57 g/mol. Its IUPAC name is potassium;6-chloro-3-methylpyridine-2-carboxylate;ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 1-hydroxy-3-methylpyridin-1-ium-2-carboxylate;ethyl 3-methylpyridine-2-carboxylate;3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoic acid;methyl 3-[2-(6-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-2,4-dimethylbenzoate;methyl 3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoate;3-methylpyridine-2-carboxylic acid.
Molecular Properties
| Compound Name | Potassium;6-chloro-3-methylpyridine-2-carboxylate;ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 1-hydroxy-3-methylpyridin-1-ium-2-carboxylate;ethyl 3-methylpyridine-2-carboxylate;3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoic acid;methyl 3-[2-(6-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-2,4-dimethylbenzoate;methyl 3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoate;3-methylpyridine-2-carboxylic acid |
|---|---|
| PubChem CID | 159942113 |
| Molecular Formula | C108H111Cl3KN8O22+ |
| Molecular Weight | 2018.57 g/mol |
| Exact Mass | 2015.65 |
| IUPAC Name | potassium;6-chloro-3-methylpyridine-2-carboxylate;ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 1-hydroxy-3-methylpyridin-1-ium-2-carboxylate;ethyl 3-methylpyridine-2-carboxylate;3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoic acid;methyl 3-[2-(6-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-2,4-dimethylbenzoate;methyl 3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoate;3-methylpyridine-2-carboxylic acid |
| SMILES | CCOC(=O)c1c(C)ccc[n+]1O.CCOC(=O)c1nc(Cl)ccc1C.CCOC(=O)c1ncccc1C.COC(=O)c1ccc(C)c(CC(=O)c2nc(-c3cccc(CO)c3)ccc2C)c1C.COC(=O)c1ccc(C)c(CC(=O)c2nc(Cl)ccc2C)c1C.Cc1ccc(-c2cccc(CO)c2)nc1C(=O)Cc1c(C)ccc(C(=O)O)c1C.Cc1ccc(Cl)nc1C(=O)[O-].Cc1cccnc1C(=O)O.[K+] |
| InChI | InChI=1S/C25H25NO4.C24H23NO4.C18H18ClNO3.C9H10ClNO2.C9H12NO3.C9H11NO2.C7H6ClNO2.C7H7NO2.K/c1-15-8-10-20(25(29)30-4)17(3)21(15)13-23(28)24-16(2)9-11-22(26-24)19-7-5-6-18(12-19)14-27;1-14-7-9-19(24(28)29)16(3)20(14)12-22(27)23-15(2)8-10-21(25-23)18-6-4-5-17(11-18)13-26;1-10-5-7-13(18(22)23-4)12(3)14(10)9-15(21)17-11(2)6-8-16(19)20-17;1-3-13-9(12)8-6(2)4-5-7(10)11-8;1-3-13-9(11)8-7(2)5-4-6-10(8)12;1-3-12-9(11)8-7(2)5-4-6-10-8;1-4-2-3-5(8)9-6(4)7(10)11;1-5-3-2-4-8-6(5)7(9)10;/h5-12,27H,13-14H2,1-4H3;4-11,26H,12-13H2,1-3H3,(H,28,29);5-8H,9H2,1-4H3;4-5H,3H2,1-2H3;4-6,12H,3H2,1-2H3;4-6H,3H2,1-2H3;2-3H,1H3,(H,10,11);2-4H,1H3,(H,9,10);/q;;;;+1;;;;+1/p-1 |
| InChIKey | SZGZNBVMZJGAPT-UHFFFAOYSA-M |
| XLogP | 15.52 |
| TPSA | 452.24 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 142 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2018.57 |
| LogP ≤ 5 | 15.52 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 27 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Potassium;6-chloro-3-methylpyridine-2-carboxylate;ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 1-hydroxy-3-methylpyridin-1-ium-2-carboxylate;ethyl 3-methylpyridine-2-carboxylate;3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoic acid;methyl 3-[2-(6-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-2,4-dimethylbenzoate;methyl 3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoate;3-methylpyridine-2-carboxylic acid?
The IUPAC name of Potassium;6-chloro-3-methylpyridine-2-carboxylate;ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 1-hydroxy-3-methylpyridin-1-ium-2-carboxylate;ethyl 3-methylpyridine-2-carboxylate;3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoic acid;methyl 3-[2-(6-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-2,4-dimethylbenzoate;methyl 3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoate;3-methylpyridine-2-carboxylic acid (CID 159942113) is potassium;6-chloro-3-methylpyridine-2-carboxylate;ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 1-hydroxy-3-methylpyridin-1-ium-2-carboxylate;ethyl 3-methylpyridine-2-carboxylate;3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoic acid;methyl 3-[2-(6-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-2,4-dimethylbenzoate;methyl 3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoate;3-methylpyridine-2-carboxylic acid.
What is the SMILES notation for Potassium;6-chloro-3-methylpyridine-2-carboxylate;ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 1-hydroxy-3-methylpyridin-1-ium-2-carboxylate;ethyl 3-methylpyridine-2-carboxylate;3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoic acid;methyl 3-[2-(6-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-2,4-dimethylbenzoate;methyl 3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoate;3-methylpyridine-2-carboxylic acid?
The canonical SMILES for Potassium;6-chloro-3-methylpyridine-2-carboxylate;ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 1-hydroxy-3-methylpyridin-1-ium-2-carboxylate;ethyl 3-methylpyridine-2-carboxylate;3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoic acid;methyl 3-[2-(6-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-2,4-dimethylbenzoate;methyl 3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoate;3-methylpyridine-2-carboxylic acid is CCOC(=O)c1c(C)ccc[n+]1O.CCOC(=O)c1nc(Cl)ccc1C.CCOC(=O)c1ncccc1C.COC(=O)c1ccc(C)c(CC(=O)c2nc(-c3cccc(CO)c3)ccc2C)c1C.COC(=O)c1ccc(C)c(CC(=O)c2nc(Cl)ccc2C)c1C.Cc1ccc(-c2cccc(CO)c2)nc1C(=O)Cc1c(C)ccc(C(=O)O)c1C.Cc1ccc(Cl)nc1C(=O)[O-].Cc1cccnc1C(=O)O.[K+].
What is the InChIKey of Potassium;6-chloro-3-methylpyridine-2-carboxylate;ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 1-hydroxy-3-methylpyridin-1-ium-2-carboxylate;ethyl 3-methylpyridine-2-carboxylate;3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoic acid;methyl 3-[2-(6-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-2,4-dimethylbenzoate;methyl 3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoate;3-methylpyridine-2-carboxylic acid?
The InChIKey is SZGZNBVMZJGAPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25NO4.C24H23NO4.C18H18ClNO3.C9H10ClNO2.C9H12NO3.C9H11NO2.C7H6ClNO2.C7H7NO2.K/c1-15-8-10-20(25(29)30-4)17(3)21(15)13-23(28)24-16(2)9-11-22(26-24)19-7-5-6-18(12-19)14-27;1-14-7-9-19(24(28)29)16(3)20(14)12-22(27)23-15(2)8-10-21(25-23)18-6-4-5-17(11-18)13-26;1-10-5-7-13(18(22)23-4)12(3)14(10)9-15(21)17-11(2)6-8-16(19)20-17;1-3-13-9(12)8-6(2)4-5-7(10)11-8;1-3-13-9(11)8-7(2)5-4-6-10(8)12;1-3-12-9(11)8-7(2)5-4-6-10-8;1-4-2-3-5(8)9-6(4)7(10)11;1-5-3-2-4-8-6(5)7(9)10;/h5-12,27H,13-14H2,1-4H3;4-11,26H,12-13H2,1-3H3,(H,28,29);5-8H,9H2,1-4H3;4-5H,3H2,1-2H3;4-6,12H,3H2,1-2H3;4-6H,3H2,1-2H3;2-3H,1H3,(H,10,11);2-4H,1H3,(H,9,10);/q;;;;+1;;;;+1/p-1.
What are the key properties of Potassium;6-chloro-3-methylpyridine-2-carboxylate;ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 1-hydroxy-3-methylpyridin-1-ium-2-carboxylate;ethyl 3-methylpyridine-2-carboxylate;3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoic acid;methyl 3-[2-(6-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-2,4-dimethylbenzoate;methyl 3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoate;3-methylpyridine-2-carboxylic acid?
Potassium;6-chloro-3-methylpyridine-2-carboxylate;ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 1-hydroxy-3-methylpyridin-1-ium-2-carboxylate;ethyl 3-methylpyridine-2-carboxylate;3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoic acid;methyl 3-[2-(6-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-2,4-dimethylbenzoate;methyl 3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoate;3-methylpyridine-2-carboxylic acid has a molecular weight of 2018.57 g/mol, XLogP of 15.52, 24 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for Potassium;6-chloro-3-methylpyridine-2-carboxylate;ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 1-hydroxy-3-methylpyridin-1-ium-2-carboxylate;ethyl 3-methylpyridine-2-carboxylate;3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoic acid;methyl 3-[2-(6-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-2,4-dimethylbenzoate;methyl 3-[2-[6-[3-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-2,4-dimethylbenzoate;3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 159942113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159942113 — identifiers, structure, computed properties (public domain)
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