2-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-4-carboxylic acid

C12H6Cl3NO3 — CID 133092325

IUPAC2-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(=O)[nH]cc1-c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C12H6Cl3NO3/c13-8-1-5(2-9(14)11(8)15)7-4-16-10(17)3-6(7)12(18)19/h1-4H,(H,16,17)(H,18,19)
InChIKeyPQTMJTHMIXHOKG-UHFFFAOYSA-N
MW318.54 g/mol
LogP3.70
Rot. Bonds2

About 2-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-4-carboxylic acid

2-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-4-carboxylic acid (PubChem CID 133092325) has the molecular formula C12H6Cl3NO3 and a molecular weight of 318.54 g/mol. Its IUPAC name is 2-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-4-carboxylic acid
PubChem CID133092325
Molecular FormulaC12H6Cl3NO3
Molecular Weight318.54 g/mol
Exact Mass316.94
IUPAC Name2-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(=O)[nH]cc1-c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C12H6Cl3NO3/c13-8-1-5(2-9(14)11(8)15)7-4-16-10(17)3-6(7)12(18)19/h1-4H,(H,16,17)(H,18,19)
InChIKeyPQTMJTHMIXHOKG-UHFFFAOYSA-N
XLogP3.70
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.54
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-oxo-5-phenyl-1H-pyridine-4-carboxylic acid
CID 46314981
5-(3-carboxy-5-fluorophenyl)-2-oxo-1H-pyridine-4-carboxylic acid
CID 53223813
2-oxo-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-4-carboxylic acid
CID 133091347
4-chloro-2-(3,4,5-trichlorophenyl)benzoic acid
CID 134629032
4-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1H-pyridin-2-one
CID 133092434
5-(4-fluoro-3-methoxyphenyl)-2-oxo-1H-pyridine-4-carboxylic acid
CID 53223404
2-oxo-5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyridine-4-carboxylic acid
CID 53224626
5-(2,5-dimethylphenyl)-2-oxo-1H-pyridine-4-carboxylic acid
CID 53222685
5-[2-(hydroxymethyl)phenyl]-2-oxo-1H-pyridine-4-carboxylic acid
CID 53222732
4-(3,5-dichlorophenyl)-1H-pyrrole-3-carboxylic acid
CID 60789782
5-chloro-2-(3,4,5-trichlorophenyl)pyridine-3-carboxylic acid
CID 134636030
5-chloro-4-(2,3,5-trichlorophenyl)-1H-pyridin-2-one
CID 133092529

Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-4-carboxylic acid?
The IUPAC name of 2-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-4-carboxylic acid (CID 133092325) is 2-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-4-carboxylic acid.
What is the SMILES notation for 2-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-4-carboxylic acid?
The canonical SMILES for 2-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-4-carboxylic acid is O=C(O)c1cc(=O)[nH]cc1-c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 2-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-4-carboxylic acid?
The InChIKey is PQTMJTHMIXHOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl3NO3/c13-8-1-5(2-9(14)11(8)15)7-4-16-10(17)3-6(7)12(18)19/h1-4H,(H,16,17)(H,18,19).
What are the key properties of 2-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-4-carboxylic acid?
2-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-4-carboxylic acid has a molecular weight of 318.54 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-4-carboxylic acid is sourced from PubChem (CID 133092325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).