2-(2,4-dioxo-1,3-diazinan-5-yl)isoindole-1,3-dione

C12H9N3O4 — CID 78176832

IUPAC2-(2,4-dioxo-1,3-diazinan-5-yl)isoindole-1,3-dione
SMILESO=C1NCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
InChIInChI=1S/C12H9N3O4/c16-9-8(5-13-12(19)14-9)15-10(17)6-3-1-2-4-7(6)11(15)18/h1-4,8H,5H2,(H2,13,14,16,19)
InChIKeySSKPOPMQEPMDJT-UHFFFAOYSA-N
MW259.22 g/mol
LogP-0.51
Rot. Bonds1

About 2-(2,4-dioxo-1,3-diazinan-5-yl)isoindole-1,3-dione

2-(2,4-dioxo-1,3-diazinan-5-yl)isoindole-1,3-dione (PubChem CID 78176832) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3-diazinan-5-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dioxo-1,3-diazinan-5-yl)isoindole-1,3-dione
PubChem CID78176832
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Name2-(2,4-dioxo-1,3-diazinan-5-yl)isoindole-1,3-dione
SMILESO=C1NCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
InChIInChI=1S/C12H9N3O4/c16-9-8(5-13-12(19)14-9)15-10(17)6-3-1-2-4-7(6)11(15)18/h1-4,8H,5H2,(H2,13,14,16,19)
InChIKeySSKPOPMQEPMDJT-UHFFFAOYSA-N
XLogP-0.51
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,4-dioxo-1,3-diazinan-5-yl)isoindole-1,3-dione?
The IUPAC name of 2-(2,4-dioxo-1,3-diazinan-5-yl)isoindole-1,3-dione (CID 78176832) is 2-(2,4-dioxo-1,3-diazinan-5-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,4-dioxo-1,3-diazinan-5-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(2,4-dioxo-1,3-diazinan-5-yl)isoindole-1,3-dione is O=C1NCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,4-dioxo-1,3-diazinan-5-yl)isoindole-1,3-dione?
The InChIKey is SSKPOPMQEPMDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4/c16-9-8(5-13-12(19)14-9)15-10(17)6-3-1-2-4-7(6)11(15)18/h1-4,8H,5H2,(H2,13,14,16,19).
What are the key properties of 2-(2,4-dioxo-1,3-diazinan-5-yl)isoindole-1,3-dione?
2-(2,4-dioxo-1,3-diazinan-5-yl)isoindole-1,3-dione has a molecular weight of 259.22 g/mol, XLogP of -0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1,3-diazinan-5-yl)isoindole-1,3-dione is sourced from PubChem (CID 78176832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).