methyl 6-oxo-3-(2,3,5-trichlorophenyl)-1H-pyridine-2-carboxylate

C13H8Cl3NO3 — CID 133092682

IUPACmethyl 6-oxo-3-(2,3,5-trichlorophenyl)-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]c(=O)ccc1-c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C13H8Cl3NO3/c1-20-13(19)12-7(2-3-10(18)17-12)8-4-6(14)5-9(15)11(8)16/h2-5H,1H3,(H,17,18)
InChIKeyDNLCEVGVCAURKU-UHFFFAOYSA-N
MW332.57 g/mol
LogP3.79
Rot. Bonds2

About methyl 6-oxo-3-(2,3,5-trichlorophenyl)-1H-pyridine-2-carboxylate

methyl 6-oxo-3-(2,3,5-trichlorophenyl)-1H-pyridine-2-carboxylate (PubChem CID 133092682) has the molecular formula C13H8Cl3NO3 and a molecular weight of 332.57 g/mol. Its IUPAC name is methyl 6-oxo-3-(2,3,5-trichlorophenyl)-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-3-(2,3,5-trichlorophenyl)-1H-pyridine-2-carboxylate
PubChem CID133092682
Molecular FormulaC13H8Cl3NO3
Molecular Weight332.57 g/mol
Exact Mass330.96
IUPAC Namemethyl 6-oxo-3-(2,3,5-trichlorophenyl)-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]c(=O)ccc1-c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C13H8Cl3NO3/c1-20-13(19)12-7(2-3-10(18)17-12)8-4-6(14)5-9(15)11(8)16/h2-5H,1H3,(H,17,18)
InChIKeyDNLCEVGVCAURKU-UHFFFAOYSA-N
XLogP3.79
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2,3-dichlorophenyl)-6-oxo-1H-pyridine-2-carboxylate
CID 133092961
methyl 6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridine-3-carboxylate
CID 133092680
methyl 6-fluoro-5-(2,3,5-trichlorophenyl)pyridine-2-carboxylate
CID 133090472
dimethyl 3-(2,3-dichlorophenyl)-1H-pyrrole-2,5-dicarboxylate
CID 12832892
methyl 3-hydroxy-5-(2,3,5-trichlorophenyl)pyridine-4-carboxylate
CID 133092676
methyl 5-(2,4-dichlorophenyl)-6-oxo-1H-pyridine-2-carboxylate
CID 133092788
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
methyl 5-amino-6-(2,3,5-trichlorophenyl)pyridine-2-carboxylate
CID 133087058
methyl 4,6-dichloro-3-hydroxy-1H-indole-2-carboxylate
CID 142664172
5-chloro-2-(2,3,5-trichlorophenyl)benzoyl chloride
CID 118845592
dimethyl 5,6,7-trichloro-4-oxo-1H-quinoline-2,3-dicarboxylate
CID 18929910
methyl 5-amino-2-(2,3,5-trichlorophenyl)pyridine-4-carboxylate
CID 133087054

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-3-(2,3,5-trichlorophenyl)-1H-pyridine-2-carboxylate?
The IUPAC name of methyl 6-oxo-3-(2,3,5-trichlorophenyl)-1H-pyridine-2-carboxylate (CID 133092682) is methyl 6-oxo-3-(2,3,5-trichlorophenyl)-1H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-oxo-3-(2,3,5-trichlorophenyl)-1H-pyridine-2-carboxylate?
The canonical SMILES for methyl 6-oxo-3-(2,3,5-trichlorophenyl)-1H-pyridine-2-carboxylate is COC(=O)c1[nH]c(=O)ccc1-c1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of methyl 6-oxo-3-(2,3,5-trichlorophenyl)-1H-pyridine-2-carboxylate?
The InChIKey is DNLCEVGVCAURKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3NO3/c1-20-13(19)12-7(2-3-10(18)17-12)8-4-6(14)5-9(15)11(8)16/h2-5H,1H3,(H,17,18).
What are the key properties of methyl 6-oxo-3-(2,3,5-trichlorophenyl)-1H-pyridine-2-carboxylate?
methyl 6-oxo-3-(2,3,5-trichlorophenyl)-1H-pyridine-2-carboxylate has a molecular weight of 332.57 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-3-(2,3,5-trichlorophenyl)-1H-pyridine-2-carboxylate is sourced from PubChem (CID 133092682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).