methyl 2-oxo-3-(2,3,6-trichlorophenyl)-1H-pyridine-4-carboxylate

C13H8Cl3NO3 — CID 133092673

IUPACmethyl 2-oxo-3-(2,3,6-trichlorophenyl)-1H-pyridine-4-carboxylate
SMILESCOC(=O)c1cc[nH]c(=O)c1-c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C13H8Cl3NO3/c1-20-13(19)6-4-5-17-12(18)9(6)10-7(14)2-3-8(15)11(10)16/h2-5H,1H3,(H,17,18)
InChIKeyQXUJWTXWULIMAW-UHFFFAOYSA-N
MW332.57 g/mol
LogP3.79
Rot. Bonds2

About methyl 2-oxo-3-(2,3,6-trichlorophenyl)-1H-pyridine-4-carboxylate

methyl 2-oxo-3-(2,3,6-trichlorophenyl)-1H-pyridine-4-carboxylate (PubChem CID 133092673) has the molecular formula C13H8Cl3NO3 and a molecular weight of 332.57 g/mol. Its IUPAC name is methyl 2-oxo-3-(2,3,6-trichlorophenyl)-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-3-(2,3,6-trichlorophenyl)-1H-pyridine-4-carboxylate
PubChem CID133092673
Molecular FormulaC13H8Cl3NO3
Molecular Weight332.57 g/mol
Exact Mass330.96
IUPAC Namemethyl 2-oxo-3-(2,3,6-trichlorophenyl)-1H-pyridine-4-carboxylate
SMILESCOC(=O)c1cc[nH]c(=O)c1-c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C13H8Cl3NO3/c1-20-13(19)6-4-5-17-12(18)9(6)10-7(14)2-3-8(15)11(10)16/h2-5H,1H3,(H,17,18)
InChIKeyQXUJWTXWULIMAW-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 2-fluoro-3-(2,3,6-trichlorophenyl)pyridine-4-carboxylate
CID 133091002
methyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1H-pyridine-4-carboxylate
CID 133092068
methyl 6-chloro-2-(2,3,6-trichlorophenyl)pyridine-3-carboxylate
CID 133087927
methyl 2-(4-chloro-2-oxo-1H-pyridin-3-yl)-1H-benzimidazole-4-carboxylate
CID 136502034
2-oxo-3-(2,3,4,5,6-pentachlorophenyl)-1H-pyridine-4-carboxylic acid
CID 133092135
methyl 3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
CID 130097202
methyl 5-fluoro-2-(2,3,6-trichlorophenyl)pyridine-3-carboxylate
CID 133090466
methyl 8-chloro-4-oxo-1H-quinoline-7-carboxylate
CID 24813935
methyl 5-fluoro-2-(2,3,6-trichlorophenyl)pyridine-4-carboxylate
CID 133090464
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
methyl 8-oxo-7H-2,7-naphthyridine-4-carboxylate
CID 66523140
methyl 2,4-dichloro-3-(furan-2-yl)benzoate
CID 168526660

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-3-(2,3,6-trichlorophenyl)-1H-pyridine-4-carboxylate?
The IUPAC name of methyl 2-oxo-3-(2,3,6-trichlorophenyl)-1H-pyridine-4-carboxylate (CID 133092673) is methyl 2-oxo-3-(2,3,6-trichlorophenyl)-1H-pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-oxo-3-(2,3,6-trichlorophenyl)-1H-pyridine-4-carboxylate?
The canonical SMILES for methyl 2-oxo-3-(2,3,6-trichlorophenyl)-1H-pyridine-4-carboxylate is COC(=O)c1cc[nH]c(=O)c1-c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of methyl 2-oxo-3-(2,3,6-trichlorophenyl)-1H-pyridine-4-carboxylate?
The InChIKey is QXUJWTXWULIMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3NO3/c1-20-13(19)6-4-5-17-12(18)9(6)10-7(14)2-3-8(15)11(10)16/h2-5H,1H3,(H,17,18).
What are the key properties of methyl 2-oxo-3-(2,3,6-trichlorophenyl)-1H-pyridine-4-carboxylate?
methyl 2-oxo-3-(2,3,6-trichlorophenyl)-1H-pyridine-4-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 2-oxo-3-(2,3,6-trichlorophenyl)-1H-pyridine-4-carboxylate is sourced from PubChem (CID 133092673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).