3-fluoro-5-(6-oxo-1H-pyrimidin-5-yl)benzoic acid

C11H7FN2O3 — CID 106522847

IUPAC3-fluoro-5-(6-oxo-1H-pyrimidin-5-yl)benzoic acid
SMILESO=C(O)c1cc(F)cc(-c2cnc[nH]c2=O)c1
InChIInChI=1S/C11H7FN2O3/c12-8-2-6(1-7(3-8)11(16)17)9-4-13-5-14-10(9)15/h1-5H,(H,16,17)(H,13,14,15)
InChIKeyWOZWLFVIDHWAHH-UHFFFAOYSA-N
MW234.19 g/mol
LogP1.27
Rot. Bonds2

About 3-fluoro-5-(6-oxo-1H-pyrimidin-5-yl)benzoic acid

3-fluoro-5-(6-oxo-1H-pyrimidin-5-yl)benzoic acid (PubChem CID 106522847) has the molecular formula C11H7FN2O3 and a molecular weight of 234.19 g/mol. Its IUPAC name is 3-fluoro-5-(6-oxo-1H-pyrimidin-5-yl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-(6-oxo-1H-pyrimidin-5-yl)benzoic acid
PubChem CID106522847
Molecular FormulaC11H7FN2O3
Molecular Weight234.19 g/mol
Exact Mass234.04
IUPAC Name3-fluoro-5-(6-oxo-1H-pyrimidin-5-yl)benzoic acid
SMILESO=C(O)c1cc(F)cc(-c2cnc[nH]c2=O)c1
InChIInChI=1S/C11H7FN2O3/c12-8-2-6(1-7(3-8)11(16)17)9-4-13-5-14-10(9)15/h1-5H,(H,16,17)(H,13,14,15)
InChIKeyWOZWLFVIDHWAHH-UHFFFAOYSA-N
XLogP1.27
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-carboxy-5-fluorophenyl)pyridine-3-carboxylic acid
CID 53223804
3-(4-ethyl-3-pyridinyl)-5-fluorobenzoic acid
CID 164527790
3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid
CID 176800034
3-fluoro-5-(6-oxo-1H-pyridazin-4-yl)benzoic acid
CID 106522840
5-(3-carboxy-5-fluorophenyl)-2-oxo-1H-pyridine-4-carboxylic acid
CID 53223813
5-(3-acetylphenyl)-1H-pyrimidin-6-one
CID 122200465
4-(3-carboxy-5-fluorophenyl)-3-hydroxybenzoic acid
CID 53227336
5-(5-acetyl-2-fluorophenyl)-1H-pyrimidin-6-one
CID 122358564
3-[4-(carboxymethyl)phenyl]-5-fluorobenzoic acid
CID 70699869
2-(3-carboxy-5-fluorophenyl)-6-fluorobenzoic acid
CID 53227346
3-(5-cyano-3-pyridinyl)-5-fluorobenzoic acid
CID 103186503
3-(3-ethylimidazol-4-yl)-5-fluorobenzoic acid
CID 164526864

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(6-oxo-1H-pyrimidin-5-yl)benzoic acid?
The IUPAC name of 3-fluoro-5-(6-oxo-1H-pyrimidin-5-yl)benzoic acid (CID 106522847) is 3-fluoro-5-(6-oxo-1H-pyrimidin-5-yl)benzoic acid.
What is the SMILES notation for 3-fluoro-5-(6-oxo-1H-pyrimidin-5-yl)benzoic acid?
The canonical SMILES for 3-fluoro-5-(6-oxo-1H-pyrimidin-5-yl)benzoic acid is O=C(O)c1cc(F)cc(-c2cnc[nH]c2=O)c1.
What is the InChIKey of 3-fluoro-5-(6-oxo-1H-pyrimidin-5-yl)benzoic acid?
The InChIKey is WOZWLFVIDHWAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O3/c12-8-2-6(1-7(3-8)11(16)17)9-4-13-5-14-10(9)15/h1-5H,(H,16,17)(H,13,14,15).
What are the key properties of 3-fluoro-5-(6-oxo-1H-pyrimidin-5-yl)benzoic acid?
3-fluoro-5-(6-oxo-1H-pyrimidin-5-yl)benzoic acid has a molecular weight of 234.19 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(6-oxo-1H-pyrimidin-5-yl)benzoic acid is sourced from PubChem (CID 106522847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).