2-(trioxolan-4-yl)isoindole-1,3-dione

C10H7NO5 — CID 91256491

IUPAC2-(trioxolan-4-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1COOO1
InChIInChI=1S/C10H7NO5/c12-9-6-3-1-2-4-7(6)10(13)11(9)8-5-14-16-15-8/h1-4,8H,5H2
InChIKeyHBUITHZRKKSMHN-UHFFFAOYSA-N
MW221.17 g/mol
LogP0.50
Rot. Bonds1

About 2-(trioxolan-4-yl)isoindole-1,3-dione

2-(trioxolan-4-yl)isoindole-1,3-dione (PubChem CID 91256491) has the molecular formula C10H7NO5 and a molecular weight of 221.17 g/mol. Its IUPAC name is 2-(trioxolan-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(trioxolan-4-yl)isoindole-1,3-dione
PubChem CID91256491
Molecular FormulaC10H7NO5
Molecular Weight221.17 g/mol
Exact Mass221.03
IUPAC Name2-(trioxolan-4-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1COOO1
InChIInChI=1S/C10H7NO5/c12-9-6-3-1-2-4-7(6)10(13)11(9)8-5-14-16-15-8/h1-4,8H,5H2
InChIKeyHBUITHZRKKSMHN-UHFFFAOYSA-N
XLogP0.50
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(trioxolan-4-yl)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

Related Compounds

2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
2-cyclodecylisoindole-1,3-dione
CID 123786237
2-[(3S)-5-oxooxolan-3-yl]isoindole-1,3-dione
CID 121003419
ethane;2-(2-methyl-1,3-dioxan-5-yl)isoindole-1,3-dione
CID 176963407
2-(6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)isoindole-1,3-dione
CID 118387975
2-[(1R)-2-phenylcyclopentyl]isoindole-1,3-dione
CID 142191199
2-spiro[2.4]heptan-7-ylisoindole-1,3-dione
CID 166117864
2-[(1R,2R,6S)-2-bicyclo[4.1.0]heptanyl]isoindole-1,3-dione
CID 102049318
2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)isoindole-1,3-dione
CID 13375158
azane;2-(3-methoxycyclobutyl)isoindole-1,3-dione
CID 138706686
2-[(1R)-cyclohept-2-en-1-yl]isoindole-1,3-dione
CID 70982058
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665

Frequently Asked Questions

What is the IUPAC name of 2-(trioxolan-4-yl)isoindole-1,3-dione?
The IUPAC name of 2-(trioxolan-4-yl)isoindole-1,3-dione (CID 91256491) is 2-(trioxolan-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(trioxolan-4-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(trioxolan-4-yl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1COOO1.
What is the InChIKey of 2-(trioxolan-4-yl)isoindole-1,3-dione?
The InChIKey is HBUITHZRKKSMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO5/c12-9-6-3-1-2-4-7(6)10(13)11(9)8-5-14-16-15-8/h1-4,8H,5H2.
What are the key properties of 2-(trioxolan-4-yl)isoindole-1,3-dione?
2-(trioxolan-4-yl)isoindole-1,3-dione has a molecular weight of 221.17 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trioxolan-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 91256491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).