2,4,6-trioxo-6-pyridin-2-ylhexanoic acid

C11H9NO5 — CID 15958366

IUPAC2,4,6-trioxo-6-pyridin-2-ylhexanoic acid
SMILESO=C(CC(=O)C(=O)O)CC(=O)c1ccccn1
InChIInChI=1S/C11H9NO5/c13-7(6-10(15)11(16)17)5-9(14)8-3-1-2-4-12-8/h1-4H,5-6H2,(H,16,17)
InChIKeyBYCBWIGGSIQBFE-UHFFFAOYSA-N
MW235.19 g/mol
LogP0.27
Rot. Bonds6

About 2,4,6-trioxo-6-pyridin-2-ylhexanoic acid

2,4,6-trioxo-6-pyridin-2-ylhexanoic acid (PubChem CID 15958366) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is 2,4,6-trioxo-6-pyridin-2-ylhexanoic acid.

Molecular Properties

Compound Name2,4,6-trioxo-6-pyridin-2-ylhexanoic acid
PubChem CID15958366
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Name2,4,6-trioxo-6-pyridin-2-ylhexanoic acid
SMILESO=C(CC(=O)C(=O)O)CC(=O)c1ccccn1
InChIInChI=1S/C11H9NO5/c13-7(6-10(15)11(16)17)5-9(14)8-3-1-2-4-12-8/h1-4H,5-6H2,(H,16,17)
InChIKeyBYCBWIGGSIQBFE-UHFFFAOYSA-N
XLogP0.27
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trioxo-6-pyridin-2-ylhexanoic acid?
The IUPAC name of 2,4,6-trioxo-6-pyridin-2-ylhexanoic acid (CID 15958366) is 2,4,6-trioxo-6-pyridin-2-ylhexanoic acid.
What is the SMILES notation for 2,4,6-trioxo-6-pyridin-2-ylhexanoic acid?
The canonical SMILES for 2,4,6-trioxo-6-pyridin-2-ylhexanoic acid is O=C(CC(=O)C(=O)O)CC(=O)c1ccccn1.
What is the InChIKey of 2,4,6-trioxo-6-pyridin-2-ylhexanoic acid?
The InChIKey is BYCBWIGGSIQBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c13-7(6-10(15)11(16)17)5-9(14)8-3-1-2-4-12-8/h1-4H,5-6H2,(H,16,17).
What are the key properties of 2,4,6-trioxo-6-pyridin-2-ylhexanoic acid?
2,4,6-trioxo-6-pyridin-2-ylhexanoic acid has a molecular weight of 235.19 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trioxo-6-pyridin-2-ylhexanoic acid is sourced from PubChem (CID 15958366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).