2-[2-(2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione

C14H11N3O4 — CID 11822197

IUPAC2-[2-(2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C14H11N3O4/c18-11-5-6-16(14(21)15-11)7-8-17-12(19)9-3-1-2-4-10(9)13(17)20/h1-6H,7-8H2,(H,15,18,21)
InChIKeyXHEVANCHHPZITL-UHFFFAOYSA-N
MW285.26 g/mol
LogP-0.17
Rot. Bonds3

About 2-[2-(2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione

2-[2-(2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione (PubChem CID 11822197) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-[2-(2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione
PubChem CID11822197
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC Name2-[2-(2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C14H11N3O4/c18-11-5-6-16(14(21)15-11)7-8-17-12(19)9-3-1-2-4-10(9)13(17)20/h1-6H,7-8H2,(H,15,18,21)
InChIKeyXHEVANCHHPZITL-UHFFFAOYSA-N
XLogP-0.17
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione (CID 11822197) is 2-[2-(2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCn1ccc(=O)[nH]c1=O.
What is the InChIKey of 2-[2-(2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione?
The InChIKey is XHEVANCHHPZITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4/c18-11-5-6-16(14(21)15-11)7-8-17-12(19)9-3-1-2-4-10(9)13(17)20/h1-6H,7-8H2,(H,15,18,21).
What are the key properties of 2-[2-(2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione?
2-[2-(2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione has a molecular weight of 285.26 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dioxopyrimidin-1-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 11822197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).