2,6-dichloropyridine-3-carboxylic acid;methanol;methyl 2,6-dichloropyridine-3-carboxylate;thionyl dichloride

C14H12Cl6N2O6S — CID 160688550

IUPAC2,6-dichloropyridine-3-carboxylic acid;methanol;methyl 2,6-dichloropyridine-3-carboxylate;thionyl dichloride
SMILESCO.COC(=O)c1ccc(Cl)nc1Cl.O=C(O)c1ccc(Cl)nc1Cl.O=S(Cl)Cl
InChIInChI=1S/C7H5Cl2NO2.C6H3Cl2NO2.CH4O.Cl2OS/c1-12-7(11)4-2-3-5(8)10-6(4)9;7-4-2-1-3(6(10)11)5(8)9-4;1-2;1-4(2)3/h2-3H,1H3;1-2H,(H,10,11);2H,1H3;
InChIKeyRPCHMHKUNAQOOJ-UHFFFAOYSA-N
MW549.04 g/mol
LogP4.91
Rot. Bonds2

About 2,6-dichloropyridine-3-carboxylic acid;methanol;methyl 2,6-dichloropyridine-3-carboxylate;thionyl dichloride

2,6-dichloropyridine-3-carboxylic acid;methanol;methyl 2,6-dichloropyridine-3-carboxylate;thionyl dichloride (PubChem CID 160688550) has the molecular formula C14H12Cl6N2O6S and a molecular weight of 549.04 g/mol. Its IUPAC name is 2,6-dichloropyridine-3-carboxylic acid;methanol;methyl 2,6-dichloropyridine-3-carboxylate;thionyl dichloride.

Molecular Properties

Compound Name2,6-dichloropyridine-3-carboxylic acid;methanol;methyl 2,6-dichloropyridine-3-carboxylate;thionyl dichloride
PubChem CID160688550
Molecular FormulaC14H12Cl6N2O6S
Molecular Weight549.04 g/mol
Exact Mass545.85
IUPAC Name2,6-dichloropyridine-3-carboxylic acid;methanol;methyl 2,6-dichloropyridine-3-carboxylate;thionyl dichloride
SMILESCO.COC(=O)c1ccc(Cl)nc1Cl.O=C(O)c1ccc(Cl)nc1Cl.O=S(Cl)Cl
InChIInChI=1S/C7H5Cl2NO2.C6H3Cl2NO2.CH4O.Cl2OS/c1-12-7(11)4-2-3-5(8)10-6(4)9;7-4-2-1-3(6(10)11)5(8)9-4;1-2;1-4(2)3/h2-3H,1H3;1-2H,(H,10,11);2H,1H3;
InChIKeyRPCHMHKUNAQOOJ-UHFFFAOYSA-N
XLogP4.91
TPSA126.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.04
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloropyridine-3-carbonyl chloride;2,6-dichloropyridine-3-carboxylic acid
CID 159765877
2-hydroxypropan-2-yl 2,6-dichloropyridine-3-carboxylate
CID 143641342
methyl 6-(bromomethyl)-2-chloropyridine-3-carboxylate
CID 21083280
methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 46311111
methyl 6-chloro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylate
CID 134637790
methyl 6-chloro-2-(difluoromethyl)pyridine-3-carboxylate
CID 130095660
methyl 6-chloro-2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 167311278
5-methoxycarbonyl-2,6-dimethylpyridine-3-carboxylic acid
CID 68669960
2,6-dichloro-3-(1-methoxyethenyl)pyridine
CID 87903575
methyl 6-chloro-2-piperidin-1-ylpyridine-3-carboxylate
CID 167159073
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
methyl 2-chloro-6-(methylsulfonylmethyl)pyridine-3-carboxylate
CID 150679843

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloropyridine-3-carboxylic acid;methanol;methyl 2,6-dichloropyridine-3-carboxylate;thionyl dichloride?
The IUPAC name of 2,6-dichloropyridine-3-carboxylic acid;methanol;methyl 2,6-dichloropyridine-3-carboxylate;thionyl dichloride (CID 160688550) is 2,6-dichloropyridine-3-carboxylic acid;methanol;methyl 2,6-dichloropyridine-3-carboxylate;thionyl dichloride.
What is the SMILES notation for 2,6-dichloropyridine-3-carboxylic acid;methanol;methyl 2,6-dichloropyridine-3-carboxylate;thionyl dichloride?
The canonical SMILES for 2,6-dichloropyridine-3-carboxylic acid;methanol;methyl 2,6-dichloropyridine-3-carboxylate;thionyl dichloride is CO.COC(=O)c1ccc(Cl)nc1Cl.O=C(O)c1ccc(Cl)nc1Cl.O=S(Cl)Cl.
What is the InChIKey of 2,6-dichloropyridine-3-carboxylic acid;methanol;methyl 2,6-dichloropyridine-3-carboxylate;thionyl dichloride?
The InChIKey is RPCHMHKUNAQOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2NO2.C6H3Cl2NO2.CH4O.Cl2OS/c1-12-7(11)4-2-3-5(8)10-6(4)9;7-4-2-1-3(6(10)11)5(8)9-4;1-2;1-4(2)3/h2-3H,1H3;1-2H,(H,10,11);2H,1H3;.
What are the key properties of 2,6-dichloropyridine-3-carboxylic acid;methanol;methyl 2,6-dichloropyridine-3-carboxylate;thionyl dichloride?
2,6-dichloropyridine-3-carboxylic acid;methanol;methyl 2,6-dichloropyridine-3-carboxylate;thionyl dichloride has a molecular weight of 549.04 g/mol, XLogP of 4.91, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloropyridine-3-carboxylic acid;methanol;methyl 2,6-dichloropyridine-3-carboxylate;thionyl dichloride is sourced from PubChem (CID 160688550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).