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

C10H9ClFNO3 — CID 54424696

IUPACethyl 3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cnc(Cl)c(F)c1
InChIInChI=1S/C10H9ClFNO3/c1-2-16-9(15)4-8(14)6-3-7(12)10(11)13-5-6/h3,5H,2,4H2,1H3
InChIKeyWDGNLOMOBRZZII-UHFFFAOYSA-N
MW245.64 g/mol
LogP2.01
Rot. Bonds4

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

ethyl 3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate (PubChem CID 54424696) has the molecular formula C10H9ClFNO3 and a molecular weight of 245.64 g/mol. Its IUPAC name is ethyl 3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate
PubChem CID54424696
Molecular FormulaC10H9ClFNO3
Molecular Weight245.64 g/mol
Exact Mass245.03
IUPAC Nameethyl 3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cnc(Cl)c(F)c1
InChIInChI=1S/C10H9ClFNO3/c1-2-16-9(15)4-8(14)6-3-7(12)10(11)13-5-6/h3,5H,2,4H2,1H3
InChIKeyWDGNLOMOBRZZII-UHFFFAOYSA-N
XLogP2.01
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.64
LogP ≤ 52.01
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-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate (CID 54424696) is ethyl 3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1cnc(Cl)c(F)c1.
What is the InChIKey of ethyl 3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate?
The InChIKey is WDGNLOMOBRZZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO3/c1-2-16-9(15)4-8(14)6-3-7(12)10(11)13-5-6/h3,5H,2,4H2,1H3.
What are the key properties of ethyl 3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate?
ethyl 3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate has a molecular weight of 245.64 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate is sourced from PubChem (CID 54424696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).