methyl 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoate

C10H11FN2O4 — CID 79013897

IUPACmethyl 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C10H11FN2O4/c1-6(9(15)17-2)3-4-13-5-7(11)8(14)12-10(13)16/h3,5H,4H2,1-2H3,(H,12,14,16)
InChIKeyRBYWORNNIQCFCE-UHFFFAOYSA-N
MW242.21 g/mol
LogP-0.20
Rot. Bonds3

About methyl 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoate

methyl 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoate (PubChem CID 79013897) has the molecular formula C10H11FN2O4 and a molecular weight of 242.21 g/mol. Its IUPAC name is methyl 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoate
PubChem CID79013897
Molecular FormulaC10H11FN2O4
Molecular Weight242.21 g/mol
Exact Mass242.07
IUPAC Namemethyl 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C10H11FN2O4/c1-6(9(15)17-2)3-4-13-5-7(11)8(14)12-10(13)16/h3,5H,4H2,1-2H3,(H,12,14,16)
InChIKeyRBYWORNNIQCFCE-UHFFFAOYSA-N
XLogP-0.20
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoate (CID 79013897) is methyl 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoate is COC(=O)C(C)=CCn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of methyl 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoate?
The InChIKey is RBYWORNNIQCFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O4/c1-6(9(15)17-2)3-4-13-5-7(11)8(14)12-10(13)16/h3,5H,4H2,1-2H3,(H,12,14,16).
What are the key properties of methyl 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoate?
methyl 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoate has a molecular weight of 242.21 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methylbut-2-enoate is sourced from PubChem (CID 79013897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).