3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropanoic acid

C7H5FN2O5 — CID 59646354

IUPAC3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C7H5FN2O5/c8-3-2-10(4(11)1-5(12)13)7(15)9-6(3)14/h2H,1H2,(H,12,13)(H,9,14,15)
InChIKeyRBUNZLFXLZNTFQ-UHFFFAOYSA-N
MW216.12 g/mol
LogP-1.21
Rot. Bonds2

About 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropanoic acid

3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropanoic acid (PubChem CID 59646354) has the molecular formula C7H5FN2O5 and a molecular weight of 216.12 g/mol. Its IUPAC name is 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropanoic acid
PubChem CID59646354
Molecular FormulaC7H5FN2O5
Molecular Weight216.12 g/mol
Exact Mass216.02
IUPAC Name3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C7H5FN2O5/c8-3-2-10(4(11)1-5(12)13)7(15)9-6(3)14/h2H,1H2,(H,12,13)(H,9,14,15)
InChIKeyRBUNZLFXLZNTFQ-UHFFFAOYSA-N
XLogP-1.21
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.12
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4-Tetrahydro-2,4-dioxo-5-pyrimidinecarboxylic acid
CID 90301
3-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 253771
5-Fluoro-3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinepropanoic acid
CID 743197
3-(5-iodo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoic acid
CID 743198
3-(5-Fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid
CID 91149542
3-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)propanoic acid
CID 117954101
3-(5-Fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid
CID 139643593
1-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 19696230
2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid--water (1/1)
CID 21116606
5-Carboxyuracil N,N-dimethylacetamide monosolvate
CID 139062269
3-(5-Fluoro-2,4-dioxopyrimidin-1-yl)propanoate
CID 4360561
2-[(5-Fluoro-2,4-dioxopyrimidin-1-yl)methyl]prop-2-enoic acid
CID 64115023

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropanoic acid (CID 59646354) is 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropanoic acid is O=C(O)CC(=O)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropanoic acid?
The InChIKey is RBUNZLFXLZNTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FN2O5/c8-3-2-10(4(11)1-5(12)13)7(15)9-6(3)14/h2H,1H2,(H,12,13)(H,9,14,15).
What are the key properties of 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropanoic acid?
3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropanoic acid has a molecular weight of 216.12 g/mol, XLogP of -1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropanoic acid is sourced from PubChem (CID 59646354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).