methyl 2-oxo-5-(2,4,5-trichlorophenyl)-1H-pyridine-3-carboxylate

C13H8Cl3NO3 — CID 133091433

IUPACmethyl 2-oxo-5-(2,4,5-trichlorophenyl)-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cc(Cl)c(Cl)cc2Cl)c[nH]c1=O
InChIInChI=1S/C13H8Cl3NO3/c1-20-13(19)8-2-6(5-17-12(8)18)7-3-10(15)11(16)4-9(7)14/h2-5H,1H3,(H,17,18)
InChIKeyPOBBKCJLVJMRER-UHFFFAOYSA-N
MW332.57 g/mol
LogP3.79
Rot. Bonds2

About methyl 2-oxo-5-(2,4,5-trichlorophenyl)-1H-pyridine-3-carboxylate

methyl 2-oxo-5-(2,4,5-trichlorophenyl)-1H-pyridine-3-carboxylate (PubChem CID 133091433) has the molecular formula C13H8Cl3NO3 and a molecular weight of 332.57 g/mol. Its IUPAC name is methyl 2-oxo-5-(2,4,5-trichlorophenyl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-5-(2,4,5-trichlorophenyl)-1H-pyridine-3-carboxylate
PubChem CID133091433
Molecular FormulaC13H8Cl3NO3
Molecular Weight332.57 g/mol
Exact Mass330.96
IUPAC Namemethyl 2-oxo-5-(2,4,5-trichlorophenyl)-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cc(Cl)c(Cl)cc2Cl)c[nH]c1=O
InChIInChI=1S/C13H8Cl3NO3/c1-20-13(19)8-2-6(5-17-12(8)18)7-3-10(15)11(16)4-9(7)14/h2-5H,1H3,(H,17,18)
InChIKeyPOBBKCJLVJMRER-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-(2,4-dichlorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 133093032
ethyl 5-(2,5-dichlorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 133093124
5-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-2-one
CID 133091414
methyl 5-(3,4-dichlorophenyl)-6-oxo-1H-pyridine-3-carboxylate
CID 133092802
4,5-dichloro-2-methoxycarbonylbenzoate
CID 71345963
methyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate
CID 129283677
5-(5-methoxycarbonylthiophen-3-yl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 53223876
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
methyl 6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridine-3-carboxylate
CID 133092680
methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate
CID 54792410
methyl 5-[(3-chloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2-oxo-1H-pyridine-3-carboxylate
CID 166375759
methyl 2,5-dichloro-1H-pyrrole-3-carboxylate
CID 86688706

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-5-(2,4,5-trichlorophenyl)-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 2-oxo-5-(2,4,5-trichlorophenyl)-1H-pyridine-3-carboxylate (CID 133091433) is methyl 2-oxo-5-(2,4,5-trichlorophenyl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-oxo-5-(2,4,5-trichlorophenyl)-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 2-oxo-5-(2,4,5-trichlorophenyl)-1H-pyridine-3-carboxylate is COC(=O)c1cc(-c2cc(Cl)c(Cl)cc2Cl)c[nH]c1=O.
What is the InChIKey of methyl 2-oxo-5-(2,4,5-trichlorophenyl)-1H-pyridine-3-carboxylate?
The InChIKey is POBBKCJLVJMRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3NO3/c1-20-13(19)8-2-6(5-17-12(8)18)7-3-10(15)11(16)4-9(7)14/h2-5H,1H3,(H,17,18).
What are the key properties of methyl 2-oxo-5-(2,4,5-trichlorophenyl)-1H-pyridine-3-carboxylate?
methyl 2-oxo-5-(2,4,5-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 2-oxo-5-(2,4,5-trichlorophenyl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 133091433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).