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

C12H6Cl3NO3 — CID 133092354

IUPAC6-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C12H6Cl3NO3/c13-7-3-5(4-8(14)10(7)15)6-1-2-9(12(18)19)16-11(6)17/h1-4H,(H,16,17)(H,18,19)
InChIKeyUHRAWDQSWVGARB-UHFFFAOYSA-N
MW318.54 g/mol
LogP3.70
Rot. Bonds2

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

6-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-2-carboxylic acid (PubChem CID 133092354) has the molecular formula C12H6Cl3NO3 and a molecular weight of 318.54 g/mol. Its IUPAC name is 6-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-2-carboxylic acid
PubChem CID133092354
Molecular FormulaC12H6Cl3NO3
Molecular Weight318.54 g/mol
Exact Mass316.94
IUPAC Name6-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C12H6Cl3NO3/c13-7-3-5(4-8(14)10(7)15)6-1-2-9(12(18)19)16-11(6)17/h1-4H,(H,16,17)(H,18,19)
InChIKeyUHRAWDQSWVGARB-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-[p-Chlorobenzamido]-crotonic acid
CID 5372474
2-(3-Chloro-benzoylamino)-but-2-enoic acid
CID 44267548
6,8-Dichloro-1-oxo-1,2-dihydroisoquinoline-3-carboxylic acid
CID 119084941
Methyl 6,7-dichloro-1-oxo-1,2-dihydroisoquinoline-3-carboxylate
CID 129872156
7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid
CID 114517711
7-chloro-6-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid
CID 114517722
4-hydroxy-3-(2,4,5-trichlorophenyl)-6-(trifluoromethyl)-1H-pyridin-2-one
CID 118991886
4-hydroxy-3-(2,3,4-trichlorophenyl)-6-(trifluoromethyl)-1H-pyridin-2-one
CID 118993985
4-hydroxy-3-(3,4,5-trichlorophenyl)-6-(trifluoromethyl)-1H-pyridin-2-one
CID 118996639
3-(3,4,5-trichlorophenyl)-6-(trifluoromethyl)-1H-pyridin-2-one
CID 133092426
3-(3,4-dichlorophenyl)-4-hydroxy-6-(trifluoromethyl)-1H-pyridin-2-one
CID 133092819
(E)-2-[(3-chlorobenzoyl)amino]but-2-enoic acid
CID 19878188

Frequently Asked Questions

What is the IUPAC name of 6-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-2-carboxylic acid?
The IUPAC name of 6-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-2-carboxylic acid (CID 133092354) is 6-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-2-carboxylic acid.
What is the SMILES notation for 6-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-2-carboxylic acid?
The canonical SMILES for 6-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-2-carboxylic acid is O=C(O)c1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 6-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-2-carboxylic acid?
The InChIKey is UHRAWDQSWVGARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl3NO3/c13-7-3-5(4-8(14)10(7)15)6-1-2-9(12(18)19)16-11(6)17/h1-4H,(H,16,17)(H,18,19).
What are the key properties of 6-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-2-carboxylic acid?
6-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-2-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 6-oxo-5-(3,4,5-trichlorophenyl)-1H-pyridine-2-carboxylic acid is sourced from PubChem (CID 133092354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).