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'}

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Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
2-[6-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]isoindole-1,3-dione
CID 555038
lithium;anthracene-9,10-dione;hydride
CID 174683199
anthracene-9,10-dione;hydrofluoride
CID 172728823
CID 67824005
CID 67824005
CID 66807709
CID 66807709
phenanthrene-9,10-dione
CID 6763
4-(1,3-dioxoisoindol-2-yl)-3,6-dioxo-5-(3-oxo-1H-isoindol-2-yl)cyclohexa-1,4-diene-1,2-dicarbonitrile
CID 91316415
anthracene-9,10-dione;propane
CID 162068050
methanamine;2-phenylisoindole-1,3-dione;propane
CID 171823860
2-pyrimidin-2-ylisoindole-1,3-dione
CID 660266
2-[5-(1,3-dioxoisoindol-2-yl)naphthalen-1-yl]isoindole-1,3-dione
CID 1109044

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).