1-benzofuran-3-one

C8H6O2 — CID 23556

IUPAC1-benzofuran-3-one
SMILESO=C1COc2ccccc21
InChIInChI=1S/C8H6O2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4H,5H2
InChIKeyMGKPCLNUSDGXGT-UHFFFAOYSA-N
MW134.13 g/mol
LogP1.26
Rot. Bonds

About 1-benzofuran-3-one

1-benzofuran-3-one (PubChem CID 23556) has the molecular formula C8H6O2 and a molecular weight of 134.13 g/mol. Its IUPAC name is 1-benzofuran-3-one.

Molecular Properties

Compound Name1-benzofuran-3-one
PubChem CID23556
Molecular FormulaC8H6O2
Molecular Weight134.13 g/mol
Exact Mass134.04
IUPAC Name1-benzofuran-3-one
SMILESO=C1COc2ccccc21
InChIInChI=1S/C8H6O2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4H,5H2
InChIKeyMGKPCLNUSDGXGT-UHFFFAOYSA-N
XLogP1.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.13
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-3-one?
The IUPAC name of 1-benzofuran-3-one (CID 23556) is 1-benzofuran-3-one.
What is the SMILES notation for 1-benzofuran-3-one?
The canonical SMILES for 1-benzofuran-3-one is O=C1COc2ccccc21.
What is the InChIKey of 1-benzofuran-3-one?
The InChIKey is MGKPCLNUSDGXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4H,5H2.
What are the key properties of 1-benzofuran-3-one?
1-benzofuran-3-one has a molecular weight of 134.13 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-3-one is sourced from PubChem (CID 23556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).