2,3-dihydroisoindol-1-one;isoindole-1,3-dione

C16H12N2O3 — CID 68591479

IUPAC2,3-dihydroisoindol-1-one;isoindole-1,3-dione
SMILESO=C1NC(=O)c2ccccc21.O=C1NCc2ccccc21
InChIInChI=1S/C8H5NO2.C8H7NO/c10-7-5-3-1-2-4-6(5)8(11)9-7;10-8-7-4-2-1-3-6(7)5-9-8/h1-4H,(H,9,10,11);1-4H,5H2,(H,9,10)
InChIKeyJXOHKKQPJCYVEE-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.50
Rot. Bonds

About 2,3-dihydroisoindol-1-one;isoindole-1,3-dione

2,3-dihydroisoindol-1-one;isoindole-1,3-dione (PubChem CID 68591479) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2,3-dihydroisoindol-1-one;isoindole-1,3-dione.

Molecular Properties

Compound Name2,3-dihydroisoindol-1-one;isoindole-1,3-dione
PubChem CID68591479
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name2,3-dihydroisoindol-1-one;isoindole-1,3-dione
SMILESO=C1NC(=O)c2ccccc21.O=C1NCc2ccccc21
InChIInChI=1S/C8H5NO2.C8H7NO/c10-7-5-3-1-2-4-6(5)8(11)9-7;10-8-7-4-2-1-3-6(7)5-9-8/h1-4H,(H,9,10,11);1-4H,5H2,(H,9,10)
InChIKeyJXOHKKQPJCYVEE-UHFFFAOYSA-N
XLogP1.50
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroisoindol-1-one;isoindole-1,3-dione?
The IUPAC name of 2,3-dihydroisoindol-1-one;isoindole-1,3-dione (CID 68591479) is 2,3-dihydroisoindol-1-one;isoindole-1,3-dione.
What is the SMILES notation for 2,3-dihydroisoindol-1-one;isoindole-1,3-dione?
The canonical SMILES for 2,3-dihydroisoindol-1-one;isoindole-1,3-dione is O=C1NC(=O)c2ccccc21.O=C1NCc2ccccc21.
What is the InChIKey of 2,3-dihydroisoindol-1-one;isoindole-1,3-dione?
The InChIKey is JXOHKKQPJCYVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2.C8H7NO/c10-7-5-3-1-2-4-6(5)8(11)9-7;10-8-7-4-2-1-3-6(7)5-9-8/h1-4H,(H,9,10,11);1-4H,5H2,(H,9,10).
What are the key properties of 2,3-dihydroisoindol-1-one;isoindole-1,3-dione?
2,3-dihydroisoindol-1-one;isoindole-1,3-dione has a molecular weight of 280.28 g/mol, XLogP of 1.50, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroisoindol-1-one;isoindole-1,3-dione is sourced from PubChem (CID 68591479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).