2-fluoro-3-oxo-3-pyridin-4-ylpropanoic acid

C8H6FNO3 — CID 87725271

IUPAC2-fluoro-3-oxo-3-pyridin-4-ylpropanoic acid
SMILESO=C(O)C(F)C(=O)c1ccncc1
InChIInChI=1S/C8H6FNO3/c9-6(8(12)13)7(11)5-1-3-10-4-2-5/h1-4,6H,(H,12,13)
InChIKeyDUDCUUCIOAOIKP-UHFFFAOYSA-N
MW183.14 g/mol
LogP0.69
Rot. Bonds3

About 2-fluoro-3-oxo-3-pyridin-4-ylpropanoic acid

2-fluoro-3-oxo-3-pyridin-4-ylpropanoic acid (PubChem CID 87725271) has the molecular formula C8H6FNO3 and a molecular weight of 183.14 g/mol. Its IUPAC name is 2-fluoro-3-oxo-3-pyridin-4-ylpropanoic acid.

Molecular Properties

Compound Name2-fluoro-3-oxo-3-pyridin-4-ylpropanoic acid
PubChem CID87725271
Molecular FormulaC8H6FNO3
Molecular Weight183.14 g/mol
Exact Mass183.03
IUPAC Name2-fluoro-3-oxo-3-pyridin-4-ylpropanoic acid
SMILESO=C(O)C(F)C(=O)c1ccncc1
InChIInChI=1S/C8H6FNO3/c9-6(8(12)13)7(11)5-1-3-10-4-2-5/h1-4,6H,(H,12,13)
InChIKeyDUDCUUCIOAOIKP-UHFFFAOYSA-N
XLogP0.69
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.14
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-oxo-3-pyridin-4-ylpropanoic acid?
The IUPAC name of 2-fluoro-3-oxo-3-pyridin-4-ylpropanoic acid (CID 87725271) is 2-fluoro-3-oxo-3-pyridin-4-ylpropanoic acid.
What is the SMILES notation for 2-fluoro-3-oxo-3-pyridin-4-ylpropanoic acid?
The canonical SMILES for 2-fluoro-3-oxo-3-pyridin-4-ylpropanoic acid is O=C(O)C(F)C(=O)c1ccncc1.
What is the InChIKey of 2-fluoro-3-oxo-3-pyridin-4-ylpropanoic acid?
The InChIKey is DUDCUUCIOAOIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO3/c9-6(8(12)13)7(11)5-1-3-10-4-2-5/h1-4,6H,(H,12,13).
What are the key properties of 2-fluoro-3-oxo-3-pyridin-4-ylpropanoic acid?
2-fluoro-3-oxo-3-pyridin-4-ylpropanoic acid has a molecular weight of 183.14 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-oxo-3-pyridin-4-ylpropanoic acid is sourced from PubChem (CID 87725271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).