ethyl 3-(5-fluoro-3-methyl-2-pyridinyl)prop-2-ynoate

C11H10FNO2 — CID 122242835

IUPACethyl 3-(5-fluoro-3-methyl-2-pyridinyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1ncc(F)cc1C
InChIInChI=1S/C11H10FNO2/c1-3-15-11(14)5-4-10-8(2)6-9(12)7-13-10/h6-7H,3H2,1-2H3
InChIKeyGQOPTOASNMZPGR-UHFFFAOYSA-N
MW207.20 g/mol
LogP1.44
Rot. Bonds1

About ethyl 3-(5-fluoro-3-methyl-2-pyridinyl)prop-2-ynoate

ethyl 3-(5-fluoro-3-methyl-2-pyridinyl)prop-2-ynoate (PubChem CID 122242835) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is ethyl 3-(5-fluoro-3-methyl-2-pyridinyl)prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-(5-fluoro-3-methyl-2-pyridinyl)prop-2-ynoate
PubChem CID122242835
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Nameethyl 3-(5-fluoro-3-methyl-2-pyridinyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1ncc(F)cc1C
InChIInChI=1S/C11H10FNO2/c1-3-15-11(14)5-4-10-8(2)6-9(12)7-13-10/h6-7H,3H2,1-2H3
InChIKeyGQOPTOASNMZPGR-UHFFFAOYSA-N
XLogP1.44
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-fluoro-3-methyl-2-pyridinyl)prop-2-ynoate?
The IUPAC name of ethyl 3-(5-fluoro-3-methyl-2-pyridinyl)prop-2-ynoate (CID 122242835) is ethyl 3-(5-fluoro-3-methyl-2-pyridinyl)prop-2-ynoate.
What is the SMILES notation for ethyl 3-(5-fluoro-3-methyl-2-pyridinyl)prop-2-ynoate?
The canonical SMILES for ethyl 3-(5-fluoro-3-methyl-2-pyridinyl)prop-2-ynoate is CCOC(=O)C#Cc1ncc(F)cc1C.
What is the InChIKey of ethyl 3-(5-fluoro-3-methyl-2-pyridinyl)prop-2-ynoate?
The InChIKey is GQOPTOASNMZPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c1-3-15-11(14)5-4-10-8(2)6-9(12)7-13-10/h6-7H,3H2,1-2H3.
What are the key properties of ethyl 3-(5-fluoro-3-methyl-2-pyridinyl)prop-2-ynoate?
ethyl 3-(5-fluoro-3-methyl-2-pyridinyl)prop-2-ynoate has a molecular weight of 207.20 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-fluoro-3-methyl-2-pyridinyl)prop-2-ynoate is sourced from PubChem (CID 122242835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).