methyl 6-chloro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylate

C13H5Cl6NO2 — CID 134637790

IUPACmethyl 6-chloro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cl)nc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H5Cl6NO2/c1-22-13(21)4-2-3-5(14)20-12(4)6-7(15)9(17)11(19)10(18)8(6)16/h2-3H,1H3
InChIKeyHGORNVAACUBZCC-UHFFFAOYSA-N
MW419.91 g/mol
LogP6.46
Rot. Bonds2

About methyl 6-chloro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylate

methyl 6-chloro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylate (PubChem CID 134637790) has the molecular formula C13H5Cl6NO2 and a molecular weight of 419.91 g/mol. Its IUPAC name is methyl 6-chloro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylate
PubChem CID134637790
Molecular FormulaC13H5Cl6NO2
Molecular Weight419.91 g/mol
Exact Mass416.85
IUPAC Namemethyl 6-chloro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cl)nc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H5Cl6NO2/c1-22-13(21)4-2-3-5(14)20-12(4)6-7(15)9(17)11(19)10(18)8(6)16/h2-3H,1H3
InChIKeyHGORNVAACUBZCC-UHFFFAOYSA-N
XLogP6.46
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 6-chloro-2-(2,3,6-trichlorophenyl)pyridine-3-carboxylate
CID 133087927
methyl 6-chloro-2-(difluoromethyl)pyridine-3-carboxylate
CID 130095660
methyl 5,6-bis(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylate
CID 134635394
methyl 6-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134635581
methyl 6-chloro-2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 167311278
2,6-dichloropyridine-3-carboxylic acid;methanol;methyl 2,6-dichloropyridine-3-carboxylate;thionyl dichloride
CID 160688550
methyl 6-chloro-2-piperidin-1-ylpyridine-3-carboxylate
CID 167159073
methyl 2-chloro-4-hydroxy-3-methylbenzoate
CID 11820124
dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate
CID 126601709
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 3-chloro-2-chlorosulfonyl-4-fluorobenzoate
CID 175746143
methyl 2,3-dichloro-4-iodobenzoate
CID 134104394

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-chloro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylate (CID 134637790) is methyl 6-chloro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylate is COC(=O)c1ccc(Cl)nc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of methyl 6-chloro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylate?
The InChIKey is HGORNVAACUBZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl6NO2/c1-22-13(21)4-2-3-5(14)20-12(4)6-7(15)9(17)11(19)10(18)8(6)16/h2-3H,1H3.
What are the key properties of methyl 6-chloro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylate?
methyl 6-chloro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylate has a molecular weight of 419.91 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylate is sourced from PubChem (CID 134637790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).