ethyl 2-(5-ethyl-2-pyridinyl)-2-oxoacetate

C11H13NO3 — CID 58909984

IUPACethyl 2-(5-ethyl-2-pyridinyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(CC)cn1
InChIInChI=1S/C11H13NO3/c1-3-8-5-6-9(12-7-8)10(13)11(14)15-4-2/h5-7H,3-4H2,1-2H3
InChIKeyQIDQXBUJNVDILO-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.39
Rot. Bonds4

About ethyl 2-(5-ethyl-2-pyridinyl)-2-oxoacetate

ethyl 2-(5-ethyl-2-pyridinyl)-2-oxoacetate (PubChem CID 58909984) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is ethyl 2-(5-ethyl-2-pyridinyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(5-ethyl-2-pyridinyl)-2-oxoacetate
PubChem CID58909984
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Nameethyl 2-(5-ethyl-2-pyridinyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(CC)cn1
InChIInChI=1S/C11H13NO3/c1-3-8-5-6-9(12-7-8)10(13)11(14)15-4-2/h5-7H,3-4H2,1-2H3
InChIKeyQIDQXBUJNVDILO-UHFFFAOYSA-N
XLogP1.39
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-ethyl-2-pyridinyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(5-ethyl-2-pyridinyl)-2-oxoacetate (CID 58909984) is ethyl 2-(5-ethyl-2-pyridinyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(5-ethyl-2-pyridinyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(5-ethyl-2-pyridinyl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc(CC)cn1.
What is the InChIKey of ethyl 2-(5-ethyl-2-pyridinyl)-2-oxoacetate?
The InChIKey is QIDQXBUJNVDILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-3-8-5-6-9(12-7-8)10(13)11(14)15-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(5-ethyl-2-pyridinyl)-2-oxoacetate?
ethyl 2-(5-ethyl-2-pyridinyl)-2-oxoacetate has a molecular weight of 207.23 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-ethyl-2-pyridinyl)-2-oxoacetate is sourced from PubChem (CID 58909984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).