2-(1,3-benzodioxol-5-yl)benzo[de]isoquinoline-1,3-dione

C19H11NO4 — CID 700271

IUPAC2-(1,3-benzodioxol-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H11NO4/c21-18-13-5-1-3-11-4-2-6-14(17(11)13)19(22)20(18)12-7-8-15-16(9-12)24-10-23-15/h1-9H,10H2
InChIKeyDILVMWFPKJRUHS-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.37
Rot. Bonds1

About 2-(1,3-benzodioxol-5-yl)benzo[de]isoquinoline-1,3-dione

2-(1,3-benzodioxol-5-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 700271) has the molecular formula C19H11NO4 and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID700271
Molecular FormulaC19H11NO4
Molecular Weight317.30 g/mol
Exact Mass317.07
IUPAC Name2-(1,3-benzodioxol-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H11NO4/c21-18-13-5-1-3-11-4-2-6-14(17(11)13)19(22)20(18)12-7-8-15-16(9-12)24-10-23-15/h1-9H,10H2
InChIKeyDILVMWFPKJRUHS-UHFFFAOYSA-N
XLogP3.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzodioxol-5-yl)benzo[de]isoquinoline-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-(1,3-benzodioxol-5-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)benzo[de]isoquinoline-1,3-dione (CID 700271) is 2-(1,3-benzodioxol-5-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is DILVMWFPKJRUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11NO4/c21-18-13-5-1-3-11-4-2-6-14(17(11)13)19(22)20(18)12-7-8-15-16(9-12)24-10-23-15/h1-9H,10H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)benzo[de]isoquinoline-1,3-dione?
2-(1,3-benzodioxol-5-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 317.30 g/mol, XLogP of 3.37, 1 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-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 700271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).