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

C9H9FN2O4 — CID 79013894

IUPAC4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoic acid
SMILESCC(=CCn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C9H9FN2O4/c1-5(8(14)15)2-3-12-4-6(10)7(13)11-9(12)16/h2,4H,3H2,1H3,(H,14,15)(H,11,13,16)
InChIKeyUDMMAQHNGYCHDA-UHFFFAOYSA-N
MW228.18 g/mol
LogP-0.29
Rot. Bonds3

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

4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoic acid (PubChem CID 79013894) has the molecular formula C9H9FN2O4 and a molecular weight of 228.18 g/mol. Its IUPAC name is 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoic acid
PubChem CID79013894
Molecular FormulaC9H9FN2O4
Molecular Weight228.18 g/mol
Exact Mass228.05
IUPAC Name4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoic acid
SMILESCC(=CCn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C9H9FN2O4/c1-5(8(14)15)2-3-12-4-6(10)7(13)11-9(12)16/h2,4H,3H2,1H3,(H,14,15)(H,11,13,16)
InChIKeyUDMMAQHNGYCHDA-UHFFFAOYSA-N
XLogP-0.29
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoic acid (CID 79013894) is 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoic acid is CC(=CCn1cc(F)c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoic acid?
The InChIKey is UDMMAQHNGYCHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O4/c1-5(8(14)15)2-3-12-4-6(10)7(13)11-9(12)16/h2,4H,3H2,1H3,(H,14,15)(H,11,13,16).
What are the key properties of 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoic acid?
4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoic acid has a molecular weight of 228.18 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 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 79013894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).