(2,4-dioxopyrimidin-1-yl) acetate

C6H6N2O4 — CID 57007226

IUPAC(2,4-dioxopyrimidin-1-yl) acetate
SMILESCC(=O)On1ccc(=O)[nH]c1=O
InChIInChI=1S/C6H6N2O4/c1-4(9)12-8-3-2-5(10)7-6(8)11/h2-3H,1H3,(H,7,10,11)
InChIKeyXKMNQOMEPQTIQN-UHFFFAOYSA-N
MW170.12 g/mol
LogP-1.49
Rot. Bonds1

About (2,4-dioxopyrimidin-1-yl) acetate

(2,4-dioxopyrimidin-1-yl) acetate (PubChem CID 57007226) has the molecular formula C6H6N2O4 and a molecular weight of 170.12 g/mol. Its IUPAC name is (2,4-dioxopyrimidin-1-yl) acetate.

Molecular Properties

Compound Name(2,4-dioxopyrimidin-1-yl) acetate
PubChem CID57007226
Molecular FormulaC6H6N2O4
Molecular Weight170.12 g/mol
Exact Mass170.03
IUPAC Name(2,4-dioxopyrimidin-1-yl) acetate
SMILESCC(=O)On1ccc(=O)[nH]c1=O
InChIInChI=1S/C6H6N2O4/c1-4(9)12-8-3-2-5(10)7-6(8)11/h2-3H,1H3,(H,7,10,11)
InChIKeyXKMNQOMEPQTIQN-UHFFFAOYSA-N
XLogP-1.49
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-1.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,4-dioxopyrimidin-1-yl) acetate?
The IUPAC name of (2,4-dioxopyrimidin-1-yl) acetate (CID 57007226) is (2,4-dioxopyrimidin-1-yl) acetate.
What is the SMILES notation for (2,4-dioxopyrimidin-1-yl) acetate?
The canonical SMILES for (2,4-dioxopyrimidin-1-yl) acetate is CC(=O)On1ccc(=O)[nH]c1=O.
What is the InChIKey of (2,4-dioxopyrimidin-1-yl) acetate?
The InChIKey is XKMNQOMEPQTIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4/c1-4(9)12-8-3-2-5(10)7-6(8)11/h2-3H,1H3,(H,7,10,11).
What are the key properties of (2,4-dioxopyrimidin-1-yl) acetate?
(2,4-dioxopyrimidin-1-yl) acetate has a molecular weight of 170.12 g/mol, XLogP of -1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dioxopyrimidin-1-yl) acetate is sourced from PubChem (CID 57007226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).