2-(2-hydroperoxyethyl)isoindole-1,3-dione

C10H9NO4 — CID 144780934

IUPAC2-(2-hydroperoxyethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCOO
InChIInChI=1S/C10H9NO4/c12-9-7-3-1-2-4-8(7)10(13)11(9)5-6-15-14/h1-4,14H,5-6H2
InChIKeyHAXQJPVCAPJMCP-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.77
Rot. Bonds3

About 2-(2-hydroperoxyethyl)isoindole-1,3-dione

2-(2-hydroperoxyethyl)isoindole-1,3-dione (PubChem CID 144780934) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-(2-hydroperoxyethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-hydroperoxyethyl)isoindole-1,3-dione
PubChem CID144780934
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name2-(2-hydroperoxyethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCOO
InChIInChI=1S/C10H9NO4/c12-9-7-3-1-2-4-8(7)10(13)11(9)5-6-15-14/h1-4,14H,5-6H2
InChIKeyHAXQJPVCAPJMCP-UHFFFAOYSA-N
XLogP0.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 12692562
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(2-propan-2-yloxyethyl)isoindole-1,3-dione
CID 58120400
2-[2-[2-(2-bromoethoxy)ethoxy]ethyl]isoindole-1,3-dione
CID 13028612
2-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]isoindole-1,3-dione
CID 156773068
2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl hypoiodite
CID 143275850
2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 155179726
3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]propanoic acid
CID 14462388
2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethyl acetate
CID 16720658
2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate
CID 7235473
2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate
CID 52887662
2-[2-(2-phenylmethoxyethoxy)ethyl]isoindole-1,3-dione
CID 51354396

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroperoxyethyl)isoindole-1,3-dione?
The IUPAC name of 2-(2-hydroperoxyethyl)isoindole-1,3-dione (CID 144780934) is 2-(2-hydroperoxyethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-hydroperoxyethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-hydroperoxyethyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCOO.
What is the InChIKey of 2-(2-hydroperoxyethyl)isoindole-1,3-dione?
The InChIKey is HAXQJPVCAPJMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c12-9-7-3-1-2-4-8(7)10(13)11(9)5-6-15-14/h1-4,14H,5-6H2.
What are the key properties of 2-(2-hydroperoxyethyl)isoindole-1,3-dione?
2-(2-hydroperoxyethyl)isoindole-1,3-dione has a molecular weight of 207.19 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroperoxyethyl)isoindole-1,3-dione is sourced from PubChem (CID 144780934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).