diethyl 1-acetyl-4-oxo-3H-pyridine-2,2-dicarboxylate

C13H17NO6 — CID 14983443

IUPACdiethyl 1-acetyl-4-oxo-3H-pyridine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(=O)C=CN1C(C)=O
InChIInChI=1S/C13H17NO6/c1-4-19-11(17)13(12(18)20-5-2)8-10(16)6-7-14(13)9(3)15/h6-7H,4-5,8H2,1-3H3
InChIKeySBKZTQUZCRIKPZ-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.19
Rot. Bonds4

About diethyl 1-acetyl-4-oxo-3H-pyridine-2,2-dicarboxylate

diethyl 1-acetyl-4-oxo-3H-pyridine-2,2-dicarboxylate (PubChem CID 14983443) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is diethyl 1-acetyl-4-oxo-3H-pyridine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-acetyl-4-oxo-3H-pyridine-2,2-dicarboxylate
PubChem CID14983443
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Namediethyl 1-acetyl-4-oxo-3H-pyridine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(=O)C=CN1C(C)=O
InChIInChI=1S/C13H17NO6/c1-4-19-11(17)13(12(18)20-5-2)8-10(16)6-7-14(13)9(3)15/h6-7H,4-5,8H2,1-3H3
InChIKeySBKZTQUZCRIKPZ-UHFFFAOYSA-N
XLogP0.19
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.19
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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Related Compounds

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CID 12878502
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diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate
CID 121351241
diethyl 5-oxo-1,3,3a,4-tetrahydroazulene-2,2-dicarboxylate
CID 134837485
diethyl 2-acetyl-8-iodo-1,4-dihydroisoquinoline-3,3-dicarboxylate
CID 122454117
ethyl 1,3-dimethylcyclopent-3-ene-1-carboxylate
CID 158121003
diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate
CID 2825180
diethyl 2-acetylaziridine-1,2-dicarboxylate
CID 15506302
ethyl (4aR)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carboxylate
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diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101063756
diethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 14917926
ethyl 1,2,6,6-tetramethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 13149428

Frequently Asked Questions

What is the IUPAC name of diethyl 1-acetyl-4-oxo-3H-pyridine-2,2-dicarboxylate?
The IUPAC name of diethyl 1-acetyl-4-oxo-3H-pyridine-2,2-dicarboxylate (CID 14983443) is diethyl 1-acetyl-4-oxo-3H-pyridine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-acetyl-4-oxo-3H-pyridine-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-acetyl-4-oxo-3H-pyridine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(=O)C=CN1C(C)=O.
What is the InChIKey of diethyl 1-acetyl-4-oxo-3H-pyridine-2,2-dicarboxylate?
The InChIKey is SBKZTQUZCRIKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-4-19-11(17)13(12(18)20-5-2)8-10(16)6-7-14(13)9(3)15/h6-7H,4-5,8H2,1-3H3.
What are the key properties of diethyl 1-acetyl-4-oxo-3H-pyridine-2,2-dicarboxylate?
diethyl 1-acetyl-4-oxo-3H-pyridine-2,2-dicarboxylate has a molecular weight of 283.28 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-acetyl-4-oxo-3H-pyridine-2,2-dicarboxylate is sourced from PubChem (CID 14983443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).