(2,5-dioxopyrrolidin-1-yl) 2,4-dioxo-1H-pyrimidine-6-carboxylate

C9H7N3O6 — CID 91622627

IUPAC(2,5-dioxopyrrolidin-1-yl) 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C9H7N3O6/c13-5-3-4(10-9(17)11-5)8(16)18-12-6(14)1-2-7(12)15/h3H,1-2H2,(H2,10,11,13,17)
InChIKeyVSLIXKCLVCVGMU-UHFFFAOYSA-N
MW253.17 g/mol
LogP-1.72
Rot. Bonds2

About (2,5-dioxopyrrolidin-1-yl) 2,4-dioxo-1H-pyrimidine-6-carboxylate

(2,5-dioxopyrrolidin-1-yl) 2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 91622627) has the molecular formula C9H7N3O6 and a molecular weight of 253.17 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID91622627
Molecular FormulaC9H7N3O6
Molecular Weight253.17 g/mol
Exact Mass253.03
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C9H7N3O6/c13-5-3-4(10-9(17)11-5)8(16)18-12-6(14)1-2-7(12)15/h3H,1-2H2,(H2,10,11,13,17)
InChIKeyVSLIXKCLVCVGMU-UHFFFAOYSA-N
XLogP-1.72
TPSA129.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.17
LogP ≤ 5-1.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 91622627) is (2,5-dioxopyrrolidin-1-yl) 2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2,4-dioxo-1H-pyrimidine-6-carboxylate is O=C(ON1C(=O)CCC1=O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is VSLIXKCLVCVGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O6/c13-5-3-4(10-9(17)11-5)8(16)18-12-6(14)1-2-7(12)15/h3H,1-2H2,(H2,10,11,13,17).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2,4-dioxo-1H-pyrimidine-6-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 253.17 g/mol, XLogP of -1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 91622627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).