2-oxo-3-(2,3,4,5,6-pentachlorophenyl)-1H-pyridine-4-carboxylic acid

C12H4Cl5NO3 — CID 133092135

IUPAC2-oxo-3-(2,3,4,5,6-pentachlorophenyl)-1H-pyridine-4-carboxylic acid
SMILESO=C(O)c1cc[nH]c(=O)c1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H4Cl5NO3/c13-6-5(7(14)9(16)10(17)8(6)15)4-3(12(20)21)1-2-18-11(4)19/h1-2H,(H,18,19)(H,20,21)
InChIKeyXEZYGBBFMDHZEU-UHFFFAOYSA-N
MW387.43 g/mol
LogP5.01
Rot. Bonds2

About 2-oxo-3-(2,3,4,5,6-pentachlorophenyl)-1H-pyridine-4-carboxylic acid

2-oxo-3-(2,3,4,5,6-pentachlorophenyl)-1H-pyridine-4-carboxylic acid (PubChem CID 133092135) has the molecular formula C12H4Cl5NO3 and a molecular weight of 387.43 g/mol. Its IUPAC name is 2-oxo-3-(2,3,4,5,6-pentachlorophenyl)-1H-pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-oxo-3-(2,3,4,5,6-pentachlorophenyl)-1H-pyridine-4-carboxylic acid
PubChem CID133092135
Molecular FormulaC12H4Cl5NO3
Molecular Weight387.43 g/mol
Exact Mass384.86
IUPAC Name2-oxo-3-(2,3,4,5,6-pentachlorophenyl)-1H-pyridine-4-carboxylic acid
SMILESO=C(O)c1cc[nH]c(=O)c1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H4Cl5NO3/c13-6-5(7(14)9(16)10(17)8(6)15)4-3(12(20)21)1-2-18-11(4)19/h1-2H,(H,18,19)(H,20,21)
InChIKeyXEZYGBBFMDHZEU-UHFFFAOYSA-N
XLogP5.01
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.43
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-oxo-3-phenyl-1H-pyridine-4-carboxylic acid
CID 46314978
methyl 2-oxo-3-(2,3,6-trichlorophenyl)-1H-pyridine-4-carboxylate
CID 133092673
3-tert-butyl-2-oxo-1H-pyridine-4-carboxylic acid
CID 82400523
3-cyano-2-oxo-1H-pyridine-4-carboxylic acid
CID 82415014
2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylic acid
CID 133089976
4-oxo-1,5-dihydropyrrolo[3,2-c]pyridine-3-carboxylic acid
CID 53412873
2-(2-chlorophenyl)-1H-pyrrole-3-carboxylic acid
CID 82392303
4-chloro-7-hydroxy-1H-indole-5-carboxylic acid
CID 90239236
2-(dihydroxymethyl)-1H-pyrrole-3-carboxylic acid
CID 57196236
2-(3-chlorofuran-2-yl)-1H-pyrrole-3-carboxylic acid
CID 96613437
2-(3-chloro-4-oxo-1H-pyridin-2-yl)acetic acid
CID 130960878
3-hydroxy-2-oxo-1H-pyridine-4-carboxamide
CID 67593311

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-(2,3,4,5,6-pentachlorophenyl)-1H-pyridine-4-carboxylic acid?
The IUPAC name of 2-oxo-3-(2,3,4,5,6-pentachlorophenyl)-1H-pyridine-4-carboxylic acid (CID 133092135) is 2-oxo-3-(2,3,4,5,6-pentachlorophenyl)-1H-pyridine-4-carboxylic acid.
What is the SMILES notation for 2-oxo-3-(2,3,4,5,6-pentachlorophenyl)-1H-pyridine-4-carboxylic acid?
The canonical SMILES for 2-oxo-3-(2,3,4,5,6-pentachlorophenyl)-1H-pyridine-4-carboxylic acid is O=C(O)c1cc[nH]c(=O)c1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2-oxo-3-(2,3,4,5,6-pentachlorophenyl)-1H-pyridine-4-carboxylic acid?
The InChIKey is XEZYGBBFMDHZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl5NO3/c13-6-5(7(14)9(16)10(17)8(6)15)4-3(12(20)21)1-2-18-11(4)19/h1-2H,(H,18,19)(H,20,21).
What are the key properties of 2-oxo-3-(2,3,4,5,6-pentachlorophenyl)-1H-pyridine-4-carboxylic acid?
2-oxo-3-(2,3,4,5,6-pentachlorophenyl)-1H-pyridine-4-carboxylic acid has a molecular weight of 387.43 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(2,3,4,5,6-pentachlorophenyl)-1H-pyridine-4-carboxylic acid is sourced from PubChem (CID 133092135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).