1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylic acid

C12H11NO5 — CID 158530097

IUPAC1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylic acid
SMILESO=C1CCC(n2cc(C(=O)O)ccc2=O)C(=O)C1
InChIInChI=1S/C12H11NO5/c14-8-2-3-9(10(15)5-8)13-6-7(12(17)18)1-4-11(13)16/h1,4,6,9H,2-3,5H2,(H,17,18)
InChIKeyWVIOBTOCVSUOOZ-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.41
Rot. Bonds2

About 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylic acid

1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylic acid (PubChem CID 158530097) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylic acid
PubChem CID158530097
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylic acid
SMILESO=C1CCC(n2cc(C(=O)O)ccc2=O)C(=O)C1
InChIInChI=1S/C12H11NO5/c14-8-2-3-9(10(15)5-8)13-6-7(12(17)18)1-4-11(13)16/h1,4,6,9H,2-3,5H2,(H,17,18)
InChIKeyWVIOBTOCVSUOOZ-UHFFFAOYSA-N
XLogP0.41
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylic acid (CID 158530097) is 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylic acid is O=C1CCC(n2cc(C(=O)O)ccc2=O)C(=O)C1.
What is the InChIKey of 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylic acid?
The InChIKey is WVIOBTOCVSUOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c14-8-2-3-9(10(15)5-8)13-6-7(12(17)18)1-4-11(13)16/h1,4,6,9H,2-3,5H2,(H,17,18).
What are the key properties of 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylic acid?
1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylic acid has a molecular weight of 249.22 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 158530097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).