2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C117H90N18O36 — CID 161120100

IUPAC2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
InChIInChI=1S/9C13H10N2O4/c9*16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h9*1-4,9H,5-6H2,(H,14,16,17)
InChIKeyUKVJYLBKYJEIDG-UHFFFAOYSA-N
MW2324.10 g/mol
LogP0.79
Rot. Bonds9

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

2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 161120100) has the molecular formula C117H90N18O36 and a molecular weight of 2324.10 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID161120100
Molecular FormulaC117H90N18O36
Molecular Weight2324.10 g/mol
Exact Mass2322.58
IUPAC Name2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
InChIInChI=1S/9C13H10N2O4/c9*16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h9*1-4,9H,5-6H2,(H,14,16,17)
InChIKeyUKVJYLBKYJEIDG-UHFFFAOYSA-N
XLogP0.79
TPSA751.95 Ų
H-Bond Donors9
H-Bond Acceptors36
Rotatable Bonds9
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002324.10
LogP ≤ 50.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
bis((E)-but-2-enedioic acid);2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 175735508
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 175762489
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71499176
3-(1-cyclobutylidene-3-oxoisoindol-2-yl)piperidine-2,6-dione
CID 155037241
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;methanamine
CID 160955629
2-[2-(2-aminoethoxy)ethoxy]ethanamine;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 145382151
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate
CID 135349767
tetrakis(2,2-dimethylpropane);bis(2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione);bis(3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione)
CID 163449958
2-(2,6-dioxopiperidin-3-yl)-5-methylisoindole-1,3-dione;ethane
CID 142365131

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 161120100) is 2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is UKVJYLBKYJEIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/9C13H10N2O4/c9*16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h9*1-4,9H,5-6H2,(H,14,16,17).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 2324.10 g/mol, XLogP of 0.79, 9 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 161120100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).