2-[6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridin-3-yl]acetic acid

C13H8Cl3NO3 — CID 133092620

IUPAC2-[6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridin-3-yl]acetic acid
SMILESO=C(O)Cc1c[nH]c(=O)c(-c2cc(Cl)cc(Cl)c2Cl)c1
InChIInChI=1S/C13H8Cl3NO3/c14-7-3-8(12(16)10(15)4-7)9-1-6(2-11(18)19)5-17-13(9)20/h1,3-5H,2H2,(H,17,20)(H,18,19)
InChIKeyHVUGFAGWGIJOIE-UHFFFAOYSA-N
MW332.57 g/mol
LogP3.63
Rot. Bonds3

About 2-[6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridin-3-yl]acetic acid

2-[6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridin-3-yl]acetic acid (PubChem CID 133092620) has the molecular formula C13H8Cl3NO3 and a molecular weight of 332.57 g/mol. Its IUPAC name is 2-[6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridin-3-yl]acetic acid
PubChem CID133092620
Molecular FormulaC13H8Cl3NO3
Molecular Weight332.57 g/mol
Exact Mass330.96
IUPAC Name2-[6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridin-3-yl]acetic acid
SMILESO=C(O)Cc1c[nH]c(=O)c(-c2cc(Cl)cc(Cl)c2Cl)c1
InChIInChI=1S/C13H8Cl3NO3/c14-7-3-8(12(16)10(15)4-7)9-1-6(2-11(18)19)5-17-13(9)20/h1,3-5H,2H2,(H,17,20)(H,18,19)
InChIKeyHVUGFAGWGIJOIE-UHFFFAOYSA-N
XLogP3.63
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.57
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[5,6-bis(2,3,5-trichlorophenyl)-3-pyridinyl]acetic acid
CID 134637233
2-(6-oxo-5-phenyl-1H-pyridin-3-yl)acetic acid
CID 131870509
methyl 6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridine-3-carboxylate
CID 133092680
2-[3-chloro-2-(2,3,5-trichlorophenyl)phenyl]acetic acid
CID 134630533
3-(2,4-dichlorophenyl)-5-(hydroxymethyl)-1H-pyridin-2-one
CID 133093059
5-(hydroxymethyl)-3-(2,3,6-trichlorophenyl)-1H-pyridin-2-one
CID 133092649
2-[5-(2,5-dichlorophenyl)-2-oxo-1H-pyridin-3-yl]acetic acid
CID 133093162
5-chloro-4-(2,3,5-trichlorophenyl)-1H-pyridin-2-one
CID 133092529
2-[5-fluoro-2-(2,3,5-trichlorophenyl)-4-pyridinyl]acetic acid
CID 134637610
2-[6-fluoro-2-(2,3,5-trichlorophenyl)-3-pyridinyl]acetic acid
CID 134637599
5-(2,3-dichlorophenyl)-6-oxo-1H-pyridine-3-carboxylic acid
CID 53223981
5-chloro-2-(2,3,5-trichlorophenyl)benzoyl chloride
CID 118845592

Frequently Asked Questions

What is the IUPAC name of 2-[6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridin-3-yl]acetic acid?
The IUPAC name of 2-[6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridin-3-yl]acetic acid (CID 133092620) is 2-[6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridin-3-yl]acetic acid is O=C(O)Cc1c[nH]c(=O)c(-c2cc(Cl)cc(Cl)c2Cl)c1.
What is the InChIKey of 2-[6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridin-3-yl]acetic acid?
The InChIKey is HVUGFAGWGIJOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3NO3/c14-7-3-8(12(16)10(15)4-7)9-1-6(2-11(18)19)5-17-13(9)20/h1,3-5H,2H2,(H,17,20)(H,18,19).
What are the key properties of 2-[6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridin-3-yl]acetic acid?
2-[6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridin-3-yl]acetic acid has a molecular weight of 332.57 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridin-3-yl]acetic acid is sourced from PubChem (CID 133092620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).