3-hydroperoxyindol-2-one

C8H5NO3 — CID 175225695

IUPAC3-hydroperoxyindol-2-one
SMILESO=C1N=c2ccccc2=C1OO
InChIInChI=1S/C8H5NO3/c10-8-7(12-11)5-3-1-2-4-6(5)9-8/h1-4,11H
InChIKeyHVIMCCZNQFGXRG-UHFFFAOYSA-N
MW163.13 g/mol
LogP-0.56
Rot. Bonds1

About 3-hydroperoxyindol-2-one

3-hydroperoxyindol-2-one (PubChem CID 175225695) has the molecular formula C8H5NO3 and a molecular weight of 163.13 g/mol. Its IUPAC name is 3-hydroperoxyindol-2-one.

Molecular Properties

Compound Name3-hydroperoxyindol-2-one
PubChem CID175225695
Molecular FormulaC8H5NO3
Molecular Weight163.13 g/mol
Exact Mass163.03
IUPAC Name3-hydroperoxyindol-2-one
SMILESO=C1N=c2ccccc2=C1OO
InChIInChI=1S/C8H5NO3/c10-8-7(12-11)5-3-1-2-4-6(5)9-8/h1-4,11H
InChIKeyHVIMCCZNQFGXRG-UHFFFAOYSA-N
XLogP-0.56
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.13
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroperoxyindol-2-one?
The IUPAC name of 3-hydroperoxyindol-2-one (CID 175225695) is 3-hydroperoxyindol-2-one.
What is the SMILES notation for 3-hydroperoxyindol-2-one?
The canonical SMILES for 3-hydroperoxyindol-2-one is O=C1N=c2ccccc2=C1OO.
What is the InChIKey of 3-hydroperoxyindol-2-one?
The InChIKey is HVIMCCZNQFGXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3/c10-8-7(12-11)5-3-1-2-4-6(5)9-8/h1-4,11H.
What are the key properties of 3-hydroperoxyindol-2-one?
3-hydroperoxyindol-2-one has a molecular weight of 163.13 g/mol, XLogP of -0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxyindol-2-one is sourced from PubChem (CID 175225695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).