2-(2,6-dioxopiperidin-3-yl)-5-nitroisoindole-1,3-dione

C13H9N3O6 — CID 15552031

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-nitroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1
InChIInChI=1S/C13H9N3O6/c17-10-4-3-9(11(18)14-10)15-12(19)7-2-1-6(16(21)22)5-8(7)13(15)20/h1-2,5,9H,3-4H2,(H,14,17,18)
InChIKeyMYPNWKPZEHVONN-UHFFFAOYSA-N
MW303.23 g/mol
LogP-0.00
Rot. Bonds2

About 2-(2,6-dioxopiperidin-3-yl)-5-nitroisoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-nitroisoindole-1,3-dione (PubChem CID 15552031) has the molecular formula C13H9N3O6 and a molecular weight of 303.23 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-nitroisoindole-1,3-dione
PubChem CID15552031
Molecular FormulaC13H9N3O6
Molecular Weight303.23 g/mol
Exact Mass303.05
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-nitroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1
InChIInChI=1S/C13H9N3O6/c17-10-4-3-9(11(18)14-10)15-12(19)7-2-1-6(16(21)22)5-8(7)13(15)20/h1-2,5,9H,3-4H2,(H,14,17,18)
InChIKeyMYPNWKPZEHVONN-UHFFFAOYSA-N
XLogP-0.00
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-nitroisoindole-1,3-dione (CID 15552031) is 2-(2,6-dioxopiperidin-3-yl)-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-nitroisoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-nitroisoindole-1,3-dione?
The InChIKey is MYPNWKPZEHVONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O6/c17-10-4-3-9(11(18)14-10)15-12(19)7-2-1-6(16(21)22)5-8(7)13(15)20/h1-2,5,9H,3-4H2,(H,14,17,18).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-nitroisoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-nitroisoindole-1,3-dione has a molecular weight of 303.23 g/mol, XLogP of -0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 15552031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).