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

C13H8Cl3NO3 — CID 133092680

IUPACmethyl 6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c(-c2cc(Cl)cc(Cl)c2Cl)c1
InChIInChI=1S/C13H8Cl3NO3/c1-20-13(19)6-2-9(12(18)17-5-6)8-3-7(14)4-10(15)11(8)16/h2-5H,1H3,(H,17,18)
InChIKeyKKQBNJIKFAVRBW-UHFFFAOYSA-N
MW332.57 g/mol
LogP3.79
Rot. Bonds2

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

methyl 6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridine-3-carboxylate (PubChem CID 133092680) has the molecular formula C13H8Cl3NO3 and a molecular weight of 332.57 g/mol. Its IUPAC name is methyl 6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridine-3-carboxylate
PubChem CID133092680
Molecular FormulaC13H8Cl3NO3
Molecular Weight332.57 g/mol
Exact Mass330.96
IUPAC Namemethyl 6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c(-c2cc(Cl)cc(Cl)c2Cl)c1
InChIInChI=1S/C13H8Cl3NO3/c1-20-13(19)6-2-9(12(18)17-5-6)8-3-7(14)4-10(15)11(8)16/h2-5H,1H3,(H,17,18)
InChIKeyKKQBNJIKFAVRBW-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 5-(3,4-dichlorophenyl)-6-oxo-1H-pyridine-3-carboxylate
CID 133092802
methyl 6-oxo-3-(2,3,5-trichlorophenyl)-1H-pyridine-2-carboxylate
CID 133092682
5-(2-fluoro-5-methoxycarbonylphenyl)-6-oxo-1H-pyridine-3-carboxylic acid
CID 53224136
methyl 6-fluoro-5-(2,3,5-trichlorophenyl)pyridine-2-carboxylate
CID 133090472
methyl 6-oxo-5-pyridin-3-yl-1H-pyridine-3-carboxylate
CID 46317623
methyl 5-methyl-1H-pyrrole-3-carboxylate
CID 3831101
methyl 3-hydroxy-5-(2,3,5-trichlorophenyl)pyridine-4-carboxylate
CID 133092676
5-(2,3-dichlorophenyl)-6-oxo-1H-pyridine-3-carboxylic acid
CID 53223981
methyl 5-(2,4-dichlorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 133093032
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
5-chloro-4-(2,3,5-trichlorophenyl)-1H-pyridin-2-one
CID 133092529
methyl 5-amino-6-(2,3,5-trichlorophenyl)pyridine-2-carboxylate
CID 133087058

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridine-3-carboxylate (CID 133092680) is methyl 6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridine-3-carboxylate is COC(=O)c1c[nH]c(=O)c(-c2cc(Cl)cc(Cl)c2Cl)c1.
What is the InChIKey of methyl 6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridine-3-carboxylate?
The InChIKey is KKQBNJIKFAVRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3NO3/c1-20-13(19)6-2-9(12(18)17-5-6)8-3-7(14)4-10(15)11(8)16/h2-5H,1H3,(H,17,18).
What are the key properties of methyl 6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridine-3-carboxylate?
methyl 6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridine-3-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-5-(2,3,5-trichlorophenyl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 133092680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).