10-(1,3-benzodioxol-5-yl)-[1,3]benzodioxolo[7,6-f]isoindole-7,9-dione

C20H11NO6 — CID 5273783

IUPAC10-(1,3-benzodioxol-5-yl)-[1,3]benzodioxolo[7,6-f]isoindole-7,9-dione
SMILESO=C1NC(=O)c2c1cc1ccc3c(c1c2-c1ccc2c(c1)OCO2)OCO3
InChIInChI=1S/C20H11NO6/c22-19-11-5-9-2-4-13-18(27-8-25-13)16(9)15(17(11)20(23)21-19)10-1-3-12-14(6-10)26-7-24-12/h1-6H,7-8H2,(H,21,22,23)
InChIKeyBKIXKBUXQUXJOF-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.85
Rot. Bonds1

About 10-(1,3-benzodioxol-5-yl)-[1,3]benzodioxolo[7,6-f]isoindole-7,9-dione

10-(1,3-benzodioxol-5-yl)-[1,3]benzodioxolo[7,6-f]isoindole-7,9-dione (PubChem CID 5273783) has the molecular formula C20H11NO6 and a molecular weight of 361.31 g/mol. Its IUPAC name is 10-(1,3-benzodioxol-5-yl)-[1,3]benzodioxolo[7,6-f]isoindole-7,9-dione.

Molecular Properties

Compound Name10-(1,3-benzodioxol-5-yl)-[1,3]benzodioxolo[7,6-f]isoindole-7,9-dione
PubChem CID5273783
Molecular FormulaC20H11NO6
Molecular Weight361.31 g/mol
Exact Mass361.06
IUPAC Name10-(1,3-benzodioxol-5-yl)-[1,3]benzodioxolo[7,6-f]isoindole-7,9-dione
SMILESO=C1NC(=O)c2c1cc1ccc3c(c1c2-c1ccc2c(c1)OCO2)OCO3
InChIInChI=1S/C20H11NO6/c22-19-11-5-9-2-4-13-18(27-8-25-13)16(9)15(17(11)20(23)21-19)10-1-3-12-14(6-10)26-7-24-12/h1-6H,7-8H2,(H,21,22,23)
InChIKeyBKIXKBUXQUXJOF-UHFFFAOYSA-N
XLogP2.85
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(1,3-benzodioxol-5-yl)-[1,3]benzodioxolo[7,6-f]isoindole-7,9-dione?
The IUPAC name of 10-(1,3-benzodioxol-5-yl)-[1,3]benzodioxolo[7,6-f]isoindole-7,9-dione (CID 5273783) is 10-(1,3-benzodioxol-5-yl)-[1,3]benzodioxolo[7,6-f]isoindole-7,9-dione.
What is the SMILES notation for 10-(1,3-benzodioxol-5-yl)-[1,3]benzodioxolo[7,6-f]isoindole-7,9-dione?
The canonical SMILES for 10-(1,3-benzodioxol-5-yl)-[1,3]benzodioxolo[7,6-f]isoindole-7,9-dione is O=C1NC(=O)c2c1cc1ccc3c(c1c2-c1ccc2c(c1)OCO2)OCO3.
What is the InChIKey of 10-(1,3-benzodioxol-5-yl)-[1,3]benzodioxolo[7,6-f]isoindole-7,9-dione?
The InChIKey is BKIXKBUXQUXJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11NO6/c22-19-11-5-9-2-4-13-18(27-8-25-13)16(9)15(17(11)20(23)21-19)10-1-3-12-14(6-10)26-7-24-12/h1-6H,7-8H2,(H,21,22,23).
What are the key properties of 10-(1,3-benzodioxol-5-yl)-[1,3]benzodioxolo[7,6-f]isoindole-7,9-dione?
10-(1,3-benzodioxol-5-yl)-[1,3]benzodioxolo[7,6-f]isoindole-7,9-dione has a molecular weight of 361.31 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,3-benzodioxol-5-yl)-[1,3]benzodioxolo[7,6-f]isoindole-7,9-dione is sourced from PubChem (CID 5273783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).