ethyl 3-oxo-3-pyridin-2-ylpropanoate

C10H11NO3 — CID 2736461

IUPACethyl 3-oxo-3-pyridin-2-ylpropanoate
SMILESCCOC(=O)CC(=O)c1ccccn1
InChIInChI=1S/C10H11NO3/c1-2-14-10(13)7-9(12)8-5-3-4-6-11-8/h3-6H,2,7H2,1H3
InChIKeyFQHXWZMJALFSJJ-UHFFFAOYSA-N
MW193.20 g/mol
LogP1.22
Rot. Bonds4

About ethyl 3-oxo-3-pyridin-2-ylpropanoate

ethyl 3-oxo-3-pyridin-2-ylpropanoate (PubChem CID 2736461) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is ethyl 3-oxo-3-pyridin-2-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-pyridin-2-ylpropanoate
PubChem CID2736461
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Nameethyl 3-oxo-3-pyridin-2-ylpropanoate
SMILESCCOC(=O)CC(=O)c1ccccn1
InChIInChI=1S/C10H11NO3/c1-2-14-10(13)7-9(12)8-5-3-4-6-11-8/h3-6H,2,7H2,1H3
InChIKeyFQHXWZMJALFSJJ-UHFFFAOYSA-N
XLogP1.22
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 3-oxo-3-pyridin-2-ylpropanoate?
The IUPAC name of ethyl 3-oxo-3-pyridin-2-ylpropanoate (CID 2736461) is ethyl 3-oxo-3-pyridin-2-ylpropanoate.
What is the SMILES notation for ethyl 3-oxo-3-pyridin-2-ylpropanoate?
The canonical SMILES for ethyl 3-oxo-3-pyridin-2-ylpropanoate is CCOC(=O)CC(=O)c1ccccn1.
What is the InChIKey of ethyl 3-oxo-3-pyridin-2-ylpropanoate?
The InChIKey is FQHXWZMJALFSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-2-14-10(13)7-9(12)8-5-3-4-6-11-8/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 3-oxo-3-pyridin-2-ylpropanoate?
ethyl 3-oxo-3-pyridin-2-ylpropanoate has a molecular weight of 193.20 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 2736461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).