[(E)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxopent-3-enyl] acetate

C11H12N2O5 — CID 121224175

IUPAC[(E)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxopent-3-enyl] acetate
SMILESCC(=O)OCC(=O)/C=C/Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H12N2O5/c1-7(14)18-6-9(15)4-2-3-8-5-12-11(17)13-10(8)16/h2,4-5H,3,6H2,1H3,(H2,12,13,16,17)/b4-2+
InChIKeyXIOBWCBYIURAHZ-DUXPYHPUSA-N
MW252.23 g/mol
LogP-0.71
Rot. Bonds5

About [(E)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxopent-3-enyl] acetate

[(E)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxopent-3-enyl] acetate (PubChem CID 121224175) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is [(E)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxopent-3-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxopent-3-enyl] acetate
PubChem CID121224175
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name[(E)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxopent-3-enyl] acetate
SMILESCC(=O)OCC(=O)/C=C/Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H12N2O5/c1-7(14)18-6-9(15)4-2-3-8-5-12-11(17)13-10(8)16/h2,4-5H,3,6H2,1H3,(H2,12,13,16,17)/b4-2+
InChIKeyXIOBWCBYIURAHZ-DUXPYHPUSA-N
XLogP-0.71
TPSA109.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
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 [(E)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxopent-3-enyl] acetate?
The IUPAC name of [(E)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxopent-3-enyl] acetate (CID 121224175) is [(E)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxopent-3-enyl] acetate.
What is the SMILES notation for [(E)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxopent-3-enyl] acetate?
The canonical SMILES for [(E)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxopent-3-enyl] acetate is CC(=O)OCC(=O)/C=C/Cc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of [(E)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxopent-3-enyl] acetate?
The InChIKey is XIOBWCBYIURAHZ-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-7(14)18-6-9(15)4-2-3-8-5-12-11(17)13-10(8)16/h2,4-5H,3,6H2,1H3,(H2,12,13,16,17)/b4-2+.
What are the key properties of [(E)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxopent-3-enyl] acetate?
[(E)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxopent-3-enyl] acetate has a molecular weight of 252.23 g/mol, XLogP of -0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxopent-3-enyl] acetate is sourced from PubChem (CID 121224175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).