2-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid

C8H9FN2O4 — CID 175290961

IUPAC2-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C8H9FN2O4/c1-2-5(7(13)14)11-3-4(9)6(12)10-8(11)15/h3,5H,2H2,1H3,(H,13,14)(H,10,12,15)
InChIKeyOCJJKGNBGNYHSM-UHFFFAOYSA-N
MW216.17 g/mol
LogP-0.29
Rot. Bonds3

About 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid

2-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid (PubChem CID 175290961) has the molecular formula C8H9FN2O4 and a molecular weight of 216.17 g/mol. Its IUPAC name is 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid
PubChem CID175290961
Molecular FormulaC8H9FN2O4
Molecular Weight216.17 g/mol
Exact Mass216.05
IUPAC Name2-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C8H9FN2O4/c1-2-5(7(13)14)11-3-4(9)6(12)10-8(11)15/h3,5H,2H2,1H3,(H,13,14)(H,10,12,15)
InChIKeyOCJJKGNBGNYHSM-UHFFFAOYSA-N
XLogP-0.29
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.17
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid?
The IUPAC name of 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid (CID 175290961) is 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid.
What is the SMILES notation for 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid?
The canonical SMILES for 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid is CCC(C(=O)O)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid?
The InChIKey is OCJJKGNBGNYHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O4/c1-2-5(7(13)14)11-3-4(9)6(12)10-8(11)15/h3,5H,2H2,1H3,(H,13,14)(H,10,12,15).
What are the key properties of 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid?
2-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid has a molecular weight of 216.17 g/mol, XLogP of -0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid is sourced from PubChem (CID 175290961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).