diethyl 4-oxo-3H-pyridine-3,5-dicarboxylate

C11H13NO5 — CID 67483484

IUPACdiethyl 4-oxo-3H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN=CC(C(=O)OCC)C1=O
InChIInChI=1S/C11H13NO5/c1-3-16-10(14)7-5-12-6-8(9(7)13)11(15)17-4-2/h5-7H,3-4H2,1-2H3
InChIKeyQWLHYRGPFRSQBO-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.27
Rot. Bonds4

About diethyl 4-oxo-3H-pyridine-3,5-dicarboxylate

diethyl 4-oxo-3H-pyridine-3,5-dicarboxylate (PubChem CID 67483484) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is diethyl 4-oxo-3H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-oxo-3H-pyridine-3,5-dicarboxylate
PubChem CID67483484
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Namediethyl 4-oxo-3H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN=CC(C(=O)OCC)C1=O
InChIInChI=1S/C11H13NO5/c1-3-16-10(14)7-5-12-6-8(9(7)13)11(15)17-4-2/h5-7H,3-4H2,1-2H3
InChIKeyQWLHYRGPFRSQBO-UHFFFAOYSA-N
XLogP0.27
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-oxo-3H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-oxo-3H-pyridine-3,5-dicarboxylate (CID 67483484) is diethyl 4-oxo-3H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-oxo-3H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-oxo-3H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN=CC(C(=O)OCC)C1=O.
What is the InChIKey of diethyl 4-oxo-3H-pyridine-3,5-dicarboxylate?
The InChIKey is QWLHYRGPFRSQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-3-16-10(14)7-5-12-6-8(9(7)13)11(15)17-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of diethyl 4-oxo-3H-pyridine-3,5-dicarboxylate?
diethyl 4-oxo-3H-pyridine-3,5-dicarboxylate has a molecular weight of 239.23 g/mol, XLogP of 0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-oxo-3H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 67483484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).