methyl 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylate

C13H13NO5 — CID 158710959

IUPACmethyl 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(C2CCC(=O)CC2=O)c1
InChIInChI=1S/C13H13NO5/c1-19-13(18)8-2-5-12(17)14(7-8)10-4-3-9(15)6-11(10)16/h2,5,7,10H,3-4,6H2,1H3
InChIKeyIISBTKFBEMYAFX-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.50
Rot. Bonds2

About methyl 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylate

methyl 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylate (PubChem CID 158710959) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is methyl 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylate
PubChem CID158710959
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Namemethyl 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(C2CCC(=O)CC2=O)c1
InChIInChI=1S/C13H13NO5/c1-19-13(18)8-2-5-12(17)14(7-8)10-4-3-9(15)6-11(10)16/h2,5,7,10H,3-4,6H2,1H3
InChIKeyIISBTKFBEMYAFX-UHFFFAOYSA-N
XLogP0.50
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylate (CID 158710959) is methyl 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylate is COC(=O)c1ccc(=O)n(C2CCC(=O)CC2=O)c1.
What is the InChIKey of methyl 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylate?
The InChIKey is IISBTKFBEMYAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-19-13(18)8-2-5-12(17)14(7-8)10-4-3-9(15)6-11(10)16/h2,5,7,10H,3-4,6H2,1H3.
What are the key properties of methyl 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylate?
methyl 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylate has a molecular weight of 263.25 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,4-dioxocyclohexyl)-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 158710959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).