2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]isoindole-1,3-dione

C16H10N2O4 — CID 6861639

IUPAC2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10N2O4/c19-15-11-3-1-2-4-12(11)16(20)18(15)17-8-10-5-6-13-14(7-10)22-9-21-13/h1-8H,9H2/b17-8+
InChIKeyLIYXVONPULDYPV-CAOOACKPSA-N
MW294.27 g/mol
LogP2.05
Rot. Bonds2

About 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]isoindole-1,3-dione

2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]isoindole-1,3-dione (PubChem CID 6861639) has the molecular formula C16H10N2O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]isoindole-1,3-dione
PubChem CID6861639
Molecular FormulaC16H10N2O4
Molecular Weight294.27 g/mol
Exact Mass294.06
IUPAC Name2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10N2O4/c19-15-11-3-1-2-4-12(11)16(20)18(15)17-8-10-5-6-13-14(7-10)22-9-21-13/h1-8H,9H2/b17-8+
InChIKeyLIYXVONPULDYPV-CAOOACKPSA-N
XLogP2.05
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]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-[(E)-1,3-benzodioxol-5-ylmethylideneamino]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]isoindole-1,3-dione (CID 6861639) is 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1/N=C/c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]isoindole-1,3-dione?
The InChIKey is LIYXVONPULDYPV-CAOOACKPSA-N. The full InChI is InChI=1S/C16H10N2O4/c19-15-11-3-1-2-4-12(11)16(20)18(15)17-8-10-5-6-13-14(7-10)22-9-21-13/h1-8H,9H2/b17-8+.
What are the key properties of 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]isoindole-1,3-dione?
2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]isoindole-1,3-dione has a molecular weight of 294.27 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]isoindole-1,3-dione is sourced from PubChem (CID 6861639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).