2-(1,3-benzodioxol-5-ylmethyl)isoindole-1,3-dione

C16H11NO4 — CID 714424

IUPAC2-(1,3-benzodioxol-5-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H11NO4/c18-15-11-3-1-2-4-12(11)16(19)17(15)8-10-5-6-13-14(7-10)21-9-20-13/h1-7H,8-9H2
InChIKeyIJOUNEKMVDGTBS-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.21
Rot. Bonds2

About 2-(1,3-benzodioxol-5-ylmethyl)isoindole-1,3-dione

2-(1,3-benzodioxol-5-ylmethyl)isoindole-1,3-dione (PubChem CID 714424) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)isoindole-1,3-dione
PubChem CID714424
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H11NO4/c18-15-11-3-1-2-4-12(11)16(19)17(15)8-10-5-6-13-14(7-10)21-9-20-13/h1-7H,8-9H2
InChIKeyIJOUNEKMVDGTBS-UHFFFAOYSA-N
XLogP2.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)isoindole-1,3-dione (CID 714424) is 2-(1,3-benzodioxol-5-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)isoindole-1,3-dione?
The InChIKey is IJOUNEKMVDGTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c18-15-11-3-1-2-4-12(11)16(19)17(15)8-10-5-6-13-14(7-10)21-9-20-13/h1-7H,8-9H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)isoindole-1,3-dione?
2-(1,3-benzodioxol-5-ylmethyl)isoindole-1,3-dione has a molecular weight of 281.27 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 714424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).