1,4-benzodioxin-3-one

C8H6O3 — CID 4685450

IUPAC1,4-benzodioxin-3-one
SMILESO=C1COc2ccccc2O1
InChIInChI=1S/C8H6O3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2
InChIKeyULEKGOXADQVOIF-UHFFFAOYSA-N
MW150.13 g/mol
LogP0.98
Rot. Bonds

About 1,4-benzodioxin-3-one

1,4-benzodioxin-3-one (PubChem CID 4685450) has the molecular formula C8H6O3 and a molecular weight of 150.13 g/mol. Its IUPAC name is 1,4-benzodioxin-3-one.

Molecular Properties

Compound Name1,4-benzodioxin-3-one
PubChem CID4685450
Molecular FormulaC8H6O3
Molecular Weight150.13 g/mol
Exact Mass150.03
IUPAC Name1,4-benzodioxin-3-one
SMILESO=C1COc2ccccc2O1
InChIInChI=1S/C8H6O3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2
InChIKeyULEKGOXADQVOIF-UHFFFAOYSA-N
XLogP0.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-benzodioxin-3-one?
The IUPAC name of 1,4-benzodioxin-3-one (CID 4685450) is 1,4-benzodioxin-3-one.
What is the SMILES notation for 1,4-benzodioxin-3-one?
The canonical SMILES for 1,4-benzodioxin-3-one is O=C1COc2ccccc2O1.
What is the InChIKey of 1,4-benzodioxin-3-one?
The InChIKey is ULEKGOXADQVOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2.
What are the key properties of 1,4-benzodioxin-3-one?
1,4-benzodioxin-3-one has a molecular weight of 150.13 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-benzodioxin-3-one is sourced from PubChem (CID 4685450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).