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

C13H7Cl4NO2 — CID 133087929

IUPACmethyl 6-chloro-5-(2,3,6-trichlorophenyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)c(-c2c(Cl)ccc(Cl)c2Cl)c1
InChIInChI=1S/C13H7Cl4NO2/c1-20-13(19)6-4-7(12(17)18-5-6)10-8(14)2-3-9(15)11(10)16/h2-5H,1H3
InChIKeyGLKOMZVWMBOOAS-UHFFFAOYSA-N
MW351.02 g/mol
LogP5.15
Rot. Bonds2

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

methyl 6-chloro-5-(2,3,6-trichlorophenyl)pyridine-3-carboxylate (PubChem CID 133087929) has the molecular formula C13H7Cl4NO2 and a molecular weight of 351.02 g/mol. Its IUPAC name is methyl 6-chloro-5-(2,3,6-trichlorophenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-5-(2,3,6-trichlorophenyl)pyridine-3-carboxylate
PubChem CID133087929
Molecular FormulaC13H7Cl4NO2
Molecular Weight351.02 g/mol
Exact Mass348.92
IUPAC Namemethyl 6-chloro-5-(2,3,6-trichlorophenyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)c(-c2c(Cl)ccc(Cl)c2Cl)c1
InChIInChI=1S/C13H7Cl4NO2/c1-20-13(19)6-4-7(12(17)18-5-6)10-8(14)2-3-9(15)11(10)16/h2-5H,1H3
InChIKeyGLKOMZVWMBOOAS-UHFFFAOYSA-N
XLogP5.15
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.02
LogP ≤ 55.15
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'}

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Related Compounds

ethane;methyl 6-chloro-5-methylpyridine-3-carboxylate
CID 170617619
methyl 5-fluoro-2-(2,3,6-trichlorophenyl)pyridine-4-carboxylate
CID 133090464
methyl 5-fluoro-2-(2,3,6-trichlorophenyl)pyridine-3-carboxylate
CID 133090466
methyl 2-(2,3,4-trichlorophenyl)pyridine-4-carboxylate
CID 134636687
methyl 5-(4-chlorophenyl)-6-methoxypyridine-3-carboxylate
CID 175171201
3-(2-chloro-5-methoxycarbonyl-3-pyridinyl)-2,3-dihydroxypropanoic acid
CID 170824623
methyl 6-chloro-5-(3-hydroxypropyl)pyridine-3-carboxylate
CID 150603991
methyl 2-fluoro-3-(2,3,6-trichlorophenyl)pyridine-4-carboxylate
CID 133091002
methyl 5-amino-6-(2,4-dichlorophenyl)pyridine-3-carboxylate
CID 133087385
(4,4-dimethylcyclohexyl) 5,6-dichloropyridine-3-carboxylate
CID 114342667
methyl 6-chloro-5-(3-sulfanylprop-1-enyl)pyridine-3-carboxylate
CID 169455794
methyl 4-(3,4-dichlorophenyl)benzoate
CID 18526057

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-5-(2,3,6-trichlorophenyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-chloro-5-(2,3,6-trichlorophenyl)pyridine-3-carboxylate (CID 133087929) is methyl 6-chloro-5-(2,3,6-trichlorophenyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-5-(2,3,6-trichlorophenyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-5-(2,3,6-trichlorophenyl)pyridine-3-carboxylate is COC(=O)c1cnc(Cl)c(-c2c(Cl)ccc(Cl)c2Cl)c1.
What is the InChIKey of methyl 6-chloro-5-(2,3,6-trichlorophenyl)pyridine-3-carboxylate?
The InChIKey is GLKOMZVWMBOOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl4NO2/c1-20-13(19)6-4-7(12(17)18-5-6)10-8(14)2-3-9(15)11(10)16/h2-5H,1H3.
What are the key properties of methyl 6-chloro-5-(2,3,6-trichlorophenyl)pyridine-3-carboxylate?
methyl 6-chloro-5-(2,3,6-trichlorophenyl)pyridine-3-carboxylate has a molecular weight of 351.02 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-5-(2,3,6-trichlorophenyl)pyridine-3-carboxylate is sourced from PubChem (CID 133087929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).