ethyl 3-acetyl-5-fluoro-2,4-dioxopyrimidine-1-carboxylate

C9H9FN2O5 — CID 12690848

IUPACethyl 3-acetyl-5-fluoro-2,4-dioxopyrimidine-1-carboxylate
SMILESCCOC(=O)n1cc(F)c(=O)n(C(C)=O)c1=O
InChIInChI=1S/C9H9FN2O5/c1-3-17-9(16)11-4-6(10)7(14)12(5(2)13)8(11)15/h4H,3H2,1-2H3
InChIKeyWBKDKZNPDPUCOD-UHFFFAOYSA-N
MW244.18 g/mol
LogP-0.19
Rot. Bonds1

About ethyl 3-acetyl-5-fluoro-2,4-dioxopyrimidine-1-carboxylate

ethyl 3-acetyl-5-fluoro-2,4-dioxopyrimidine-1-carboxylate (PubChem CID 12690848) has the molecular formula C9H9FN2O5 and a molecular weight of 244.18 g/mol. Its IUPAC name is ethyl 3-acetyl-5-fluoro-2,4-dioxopyrimidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyl-5-fluoro-2,4-dioxopyrimidine-1-carboxylate
PubChem CID12690848
Molecular FormulaC9H9FN2O5
Molecular Weight244.18 g/mol
Exact Mass244.05
IUPAC Nameethyl 3-acetyl-5-fluoro-2,4-dioxopyrimidine-1-carboxylate
SMILESCCOC(=O)n1cc(F)c(=O)n(C(C)=O)c1=O
InChIInChI=1S/C9H9FN2O5/c1-3-17-9(16)11-4-6(10)7(14)12(5(2)13)8(11)15/h4H,3H2,1-2H3
InChIKeyWBKDKZNPDPUCOD-UHFFFAOYSA-N
XLogP-0.19
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.18
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-5-fluoro-2,4-dioxopyrimidine-1-carboxylate?
The IUPAC name of ethyl 3-acetyl-5-fluoro-2,4-dioxopyrimidine-1-carboxylate (CID 12690848) is ethyl 3-acetyl-5-fluoro-2,4-dioxopyrimidine-1-carboxylate.
What is the SMILES notation for ethyl 3-acetyl-5-fluoro-2,4-dioxopyrimidine-1-carboxylate?
The canonical SMILES for ethyl 3-acetyl-5-fluoro-2,4-dioxopyrimidine-1-carboxylate is CCOC(=O)n1cc(F)c(=O)n(C(C)=O)c1=O.
What is the InChIKey of ethyl 3-acetyl-5-fluoro-2,4-dioxopyrimidine-1-carboxylate?
The InChIKey is WBKDKZNPDPUCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O5/c1-3-17-9(16)11-4-6(10)7(14)12(5(2)13)8(11)15/h4H,3H2,1-2H3.
What are the key properties of ethyl 3-acetyl-5-fluoro-2,4-dioxopyrimidine-1-carboxylate?
ethyl 3-acetyl-5-fluoro-2,4-dioxopyrimidine-1-carboxylate has a molecular weight of 244.18 g/mol, XLogP of -0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-5-fluoro-2,4-dioxopyrimidine-1-carboxylate is sourced from PubChem (CID 12690848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).