ethyl 3-(2-chloro-5-fluoro-6-methyl-3-pyridinyl)-3-oxopropanoate

C11H11ClFNO3 — CID 88999213

IUPACethyl 3-(2-chloro-5-fluoro-6-methyl-3-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(F)c(C)nc1Cl
InChIInChI=1S/C11H11ClFNO3/c1-3-17-10(16)5-9(15)7-4-8(13)6(2)14-11(7)12/h4H,3,5H2,1-2H3
InChIKeyXJZTXJPSEKJNQZ-UHFFFAOYSA-N
MW259.66 g/mol
LogP2.32
Rot. Bonds4

About ethyl 3-(2-chloro-5-fluoro-6-methyl-3-pyridinyl)-3-oxopropanoate

ethyl 3-(2-chloro-5-fluoro-6-methyl-3-pyridinyl)-3-oxopropanoate (PubChem CID 88999213) has the molecular formula C11H11ClFNO3 and a molecular weight of 259.66 g/mol. Its IUPAC name is ethyl 3-(2-chloro-5-fluoro-6-methyl-3-pyridinyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-5-fluoro-6-methyl-3-pyridinyl)-3-oxopropanoate
PubChem CID88999213
Molecular FormulaC11H11ClFNO3
Molecular Weight259.66 g/mol
Exact Mass259.04
IUPAC Nameethyl 3-(2-chloro-5-fluoro-6-methyl-3-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(F)c(C)nc1Cl
InChIInChI=1S/C11H11ClFNO3/c1-3-17-10(16)5-9(15)7-4-8(13)6(2)14-11(7)12/h4H,3,5H2,1-2H3
InChIKeyXJZTXJPSEKJNQZ-UHFFFAOYSA-N
XLogP2.32
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.66
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-5-fluoro-6-methyl-3-pyridinyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-chloro-5-fluoro-6-methyl-3-pyridinyl)-3-oxopropanoate (CID 88999213) is ethyl 3-(2-chloro-5-fluoro-6-methyl-3-pyridinyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-chloro-5-fluoro-6-methyl-3-pyridinyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-chloro-5-fluoro-6-methyl-3-pyridinyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1cc(F)c(C)nc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-5-fluoro-6-methyl-3-pyridinyl)-3-oxopropanoate?
The InChIKey is XJZTXJPSEKJNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO3/c1-3-17-10(16)5-9(15)7-4-8(13)6(2)14-11(7)12/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 3-(2-chloro-5-fluoro-6-methyl-3-pyridinyl)-3-oxopropanoate?
ethyl 3-(2-chloro-5-fluoro-6-methyl-3-pyridinyl)-3-oxopropanoate has a molecular weight of 259.66 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-5-fluoro-6-methyl-3-pyridinyl)-3-oxopropanoate is sourced from PubChem (CID 88999213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).