4-(5-fluoro-2-pyridinyl)-3-oxobutanoic acid

C9H8FNO3 — CID 175834373

IUPAC4-(5-fluoro-2-pyridinyl)-3-oxobutanoic acid
SMILESO=C(O)CC(=O)Cc1ccc(F)cn1
InChIInChI=1S/C9H8FNO3/c10-6-1-2-7(11-5-6)3-8(12)4-9(13)14/h1-2,5H,3-4H2,(H,13,14)
InChIKeyLJQYVEOHWUAVOF-UHFFFAOYSA-N
MW197.16 g/mol
LogP0.81
Rot. Bonds4

About 4-(5-fluoro-2-pyridinyl)-3-oxobutanoic acid

4-(5-fluoro-2-pyridinyl)-3-oxobutanoic acid (PubChem CID 175834373) has the molecular formula C9H8FNO3 and a molecular weight of 197.16 g/mol. Its IUPAC name is 4-(5-fluoro-2-pyridinyl)-3-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-fluoro-2-pyridinyl)-3-oxobutanoic acid
PubChem CID175834373
Molecular FormulaC9H8FNO3
Molecular Weight197.16 g/mol
Exact Mass197.05
IUPAC Name4-(5-fluoro-2-pyridinyl)-3-oxobutanoic acid
SMILESO=C(O)CC(=O)Cc1ccc(F)cn1
InChIInChI=1S/C9H8FNO3/c10-6-1-2-7(11-5-6)3-8(12)4-9(13)14/h1-2,5H,3-4H2,(H,13,14)
InChIKeyLJQYVEOHWUAVOF-UHFFFAOYSA-N
XLogP0.81
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 50.81
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 4-(5-fluoro-2-pyridinyl)-3-oxobutanoic acid?
The IUPAC name of 4-(5-fluoro-2-pyridinyl)-3-oxobutanoic acid (CID 175834373) is 4-(5-fluoro-2-pyridinyl)-3-oxobutanoic acid.
What is the SMILES notation for 4-(5-fluoro-2-pyridinyl)-3-oxobutanoic acid?
The canonical SMILES for 4-(5-fluoro-2-pyridinyl)-3-oxobutanoic acid is O=C(O)CC(=O)Cc1ccc(F)cn1.
What is the InChIKey of 4-(5-fluoro-2-pyridinyl)-3-oxobutanoic acid?
The InChIKey is LJQYVEOHWUAVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO3/c10-6-1-2-7(11-5-6)3-8(12)4-9(13)14/h1-2,5H,3-4H2,(H,13,14).
What are the key properties of 4-(5-fluoro-2-pyridinyl)-3-oxobutanoic acid?
4-(5-fluoro-2-pyridinyl)-3-oxobutanoic acid has a molecular weight of 197.16 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-pyridinyl)-3-oxobutanoic acid is sourced from PubChem (CID 175834373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).