2-[3-(1,3-dioxoisoindol-2-yl)-1,4-dioxonaphthalen-2-yl]isoindole-1,3-dione

C26H12N2O6 — CID 13330620

IUPAC2-[3-(1,3-dioxoisoindol-2-yl)-1,4-dioxonaphthalen-2-yl]isoindole-1,3-dione
SMILESO=C1C(N2C(=O)c3ccccc3C2=O)=C(N2C(=O)c3ccccc3C2=O)C(=O)c2ccccc21
InChIInChI=1S/C26H12N2O6/c29-21-13-7-1-2-8-14(13)22(30)20(28-25(33)17-11-5-6-12-18(17)26(28)34)19(21)27-23(31)15-9-3-4-10-16(15)24(27)32/h1-12H
InChIKeyIKKXDKMFQBUKEX-UHFFFAOYSA-N
MW448.39 g/mol
LogP2.87
Rot. Bonds2

About 2-[3-(1,3-dioxoisoindol-2-yl)-1,4-dioxonaphthalen-2-yl]isoindole-1,3-dione

2-[3-(1,3-dioxoisoindol-2-yl)-1,4-dioxonaphthalen-2-yl]isoindole-1,3-dione (PubChem CID 13330620) has the molecular formula C26H12N2O6 and a molecular weight of 448.39 g/mol. Its IUPAC name is 2-[3-(1,3-dioxoisoindol-2-yl)-1,4-dioxonaphthalen-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(1,3-dioxoisoindol-2-yl)-1,4-dioxonaphthalen-2-yl]isoindole-1,3-dione
PubChem CID13330620
Molecular FormulaC26H12N2O6
Molecular Weight448.39 g/mol
Exact Mass448.07
IUPAC Name2-[3-(1,3-dioxoisoindol-2-yl)-1,4-dioxonaphthalen-2-yl]isoindole-1,3-dione
SMILESO=C1C(N2C(=O)c3ccccc3C2=O)=C(N2C(=O)c3ccccc3C2=O)C(=O)c2ccccc21
InChIInChI=1S/C26H12N2O6/c29-21-13-7-1-2-8-14(13)22(30)20(28-25(33)17-11-5-6-12-18(17)26(28)34)19(21)27-23(31)15-9-3-4-10-16(15)24(27)32/h1-12H
InChIKeyIKKXDKMFQBUKEX-UHFFFAOYSA-N
XLogP2.87
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[3-(1,3-dioxoisoindol-2-yl)-1,4-dioxonaphthalen-2-yl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)-1,4-dioxonaphthalen-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)-1,4-dioxonaphthalen-2-yl]isoindole-1,3-dione (CID 13330620) is 2-[3-(1,3-dioxoisoindol-2-yl)-1,4-dioxonaphthalen-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(1,3-dioxoisoindol-2-yl)-1,4-dioxonaphthalen-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(1,3-dioxoisoindol-2-yl)-1,4-dioxonaphthalen-2-yl]isoindole-1,3-dione is O=C1C(N2C(=O)c3ccccc3C2=O)=C(N2C(=O)c3ccccc3C2=O)C(=O)c2ccccc21.
What is the InChIKey of 2-[3-(1,3-dioxoisoindol-2-yl)-1,4-dioxonaphthalen-2-yl]isoindole-1,3-dione?
The InChIKey is IKKXDKMFQBUKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12N2O6/c29-21-13-7-1-2-8-14(13)22(30)20(28-25(33)17-11-5-6-12-18(17)26(28)34)19(21)27-23(31)15-9-3-4-10-16(15)24(27)32/h1-12H.
What are the key properties of 2-[3-(1,3-dioxoisoindol-2-yl)-1,4-dioxonaphthalen-2-yl]isoindole-1,3-dione?
2-[3-(1,3-dioxoisoindol-2-yl)-1,4-dioxonaphthalen-2-yl]isoindole-1,3-dione has a molecular weight of 448.39 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxoisoindol-2-yl)-1,4-dioxonaphthalen-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 13330620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).