5-ethynyl-2-fluoropyridine-3-carboxylic acid

C8H4FNO2 — CID 74892269

IUPAC5-ethynyl-2-fluoropyridine-3-carboxylic acid
SMILESC#Cc1cnc(F)c(C(=O)O)c1
InChIInChI=1S/C8H4FNO2/c1-2-5-3-6(8(11)12)7(9)10-4-5/h1,3-4H,(H,11,12)
InChIKeyXIEQVLPQOLNWIJ-UHFFFAOYSA-N
MW165.12 g/mol
LogP0.90
Rot. Bonds1

About 5-ethynyl-2-fluoropyridine-3-carboxylic acid

5-ethynyl-2-fluoropyridine-3-carboxylic acid (PubChem CID 74892269) has the molecular formula C8H4FNO2 and a molecular weight of 165.12 g/mol. Its IUPAC name is 5-ethynyl-2-fluoropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethynyl-2-fluoropyridine-3-carboxylic acid
PubChem CID74892269
Molecular FormulaC8H4FNO2
Molecular Weight165.12 g/mol
Exact Mass165.02
IUPAC Name5-ethynyl-2-fluoropyridine-3-carboxylic acid
SMILESC#Cc1cnc(F)c(C(=O)O)c1
InChIInChI=1S/C8H4FNO2/c1-2-5-3-6(8(11)12)7(9)10-4-5/h1,3-4H,(H,11,12)
InChIKeyXIEQVLPQOLNWIJ-UHFFFAOYSA-N
XLogP0.90
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.12
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-fluoropyridine-3-carboxylic acid?
The IUPAC name of 5-ethynyl-2-fluoropyridine-3-carboxylic acid (CID 74892269) is 5-ethynyl-2-fluoropyridine-3-carboxylic acid.
What is the SMILES notation for 5-ethynyl-2-fluoropyridine-3-carboxylic acid?
The canonical SMILES for 5-ethynyl-2-fluoropyridine-3-carboxylic acid is C#Cc1cnc(F)c(C(=O)O)c1.
What is the InChIKey of 5-ethynyl-2-fluoropyridine-3-carboxylic acid?
The InChIKey is XIEQVLPQOLNWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4FNO2/c1-2-5-3-6(8(11)12)7(9)10-4-5/h1,3-4H,(H,11,12).
What are the key properties of 5-ethynyl-2-fluoropyridine-3-carboxylic acid?
5-ethynyl-2-fluoropyridine-3-carboxylic acid has a molecular weight of 165.12 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 74892269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).