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

C9H8FNO3 — CID 56946316

IUPACethyl 2-(5-fluoro-2-pyridinyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(F)cn1
InChIInChI=1S/C9H8FNO3/c1-2-14-9(13)8(12)7-4-3-6(10)5-11-7/h3-5H,2H2,1H3
InChIKeyCWABKHCTPLQVRN-UHFFFAOYSA-N
MW197.17 g/mol
LogP0.97
Rot. Bonds3

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

ethyl 2-(5-fluoro-2-pyridinyl)-2-oxoacetate (PubChem CID 56946316) has the molecular formula C9H8FNO3 and a molecular weight of 197.17 g/mol. Its IUPAC name is ethyl 2-(5-fluoro-2-pyridinyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(5-fluoro-2-pyridinyl)-2-oxoacetate
PubChem CID56946316
Molecular FormulaC9H8FNO3
Molecular Weight197.17 g/mol
Exact Mass197.05
IUPAC Nameethyl 2-(5-fluoro-2-pyridinyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(F)cn1
InChIInChI=1S/C9H8FNO3/c1-2-14-9(13)8(12)7-4-3-6(10)5-11-7/h3-5H,2H2,1H3
InChIKeyCWABKHCTPLQVRN-UHFFFAOYSA-N
XLogP0.97
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.17
LogP ≤ 50.97
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-fluoro-2-pyridinyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(5-fluoro-2-pyridinyl)-2-oxoacetate (CID 56946316) is ethyl 2-(5-fluoro-2-pyridinyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(5-fluoro-2-pyridinyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(5-fluoro-2-pyridinyl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc(F)cn1.
What is the InChIKey of ethyl 2-(5-fluoro-2-pyridinyl)-2-oxoacetate?
The InChIKey is CWABKHCTPLQVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO3/c1-2-14-9(13)8(12)7-4-3-6(10)5-11-7/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-(5-fluoro-2-pyridinyl)-2-oxoacetate?
ethyl 2-(5-fluoro-2-pyridinyl)-2-oxoacetate has a molecular weight of 197.17 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-fluoro-2-pyridinyl)-2-oxoacetate is sourced from PubChem (CID 56946316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).