3-hydroperoxy-3,4-dihydroisochromen-1-one

C9H8O4 — CID 19760474

IUPAC3-hydroperoxy-3,4-dihydroisochromen-1-one
SMILESO=C1OC(OO)Cc2ccccc21
InChIInChI=1S/C9H8O4/c10-9-7-4-2-1-3-6(7)5-8(12-9)13-11/h1-4,8,11H,5H2
InChIKeyLKJYODULJBQDAN-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.22
Rot. Bonds1

About 3-hydroperoxy-3,4-dihydroisochromen-1-one

3-hydroperoxy-3,4-dihydroisochromen-1-one (PubChem CID 19760474) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 3-hydroperoxy-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-hydroperoxy-3,4-dihydroisochromen-1-one
PubChem CID19760474
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name3-hydroperoxy-3,4-dihydroisochromen-1-one
SMILESO=C1OC(OO)Cc2ccccc21
InChIInChI=1S/C9H8O4/c10-9-7-4-2-1-3-6(7)5-8(12-9)13-11/h1-4,8,11H,5H2
InChIKeyLKJYODULJBQDAN-UHFFFAOYSA-N
XLogP1.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.22
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroperoxy-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-hydroperoxy-3,4-dihydroisochromen-1-one (CID 19760474) is 3-hydroperoxy-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-hydroperoxy-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-hydroperoxy-3,4-dihydroisochromen-1-one is O=C1OC(OO)Cc2ccccc21.
What is the InChIKey of 3-hydroperoxy-3,4-dihydroisochromen-1-one?
The InChIKey is LKJYODULJBQDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c10-9-7-4-2-1-3-6(7)5-8(12-9)13-11/h1-4,8,11H,5H2.
What are the key properties of 3-hydroperoxy-3,4-dihydroisochromen-1-one?
3-hydroperoxy-3,4-dihydroisochromen-1-one has a molecular weight of 180.16 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxy-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 19760474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).