5-methoxy-3H-1-benzofuran-2-one

C9H8O3 — CID 10103474

IUPAC5-methoxy-3H-1-benzofuran-2-one
SMILESCOc1ccc2c(c1)CC(=O)O2
InChIInChI=1S/C9H8O3/c1-11-7-2-3-8-6(4-7)5-9(10)12-8/h2-4H,5H2,1H3
InChIKeyKJTHGHLWKAKHEI-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.16
Rot. Bonds1

About 5-methoxy-3H-1-benzofuran-2-one

5-methoxy-3H-1-benzofuran-2-one (PubChem CID 10103474) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 5-methoxy-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name5-methoxy-3H-1-benzofuran-2-one
PubChem CID10103474
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name5-methoxy-3H-1-benzofuran-2-one
SMILESCOc1ccc2c(c1)CC(=O)O2
InChIInChI=1S/C9H8O3/c1-11-7-2-3-8-6(4-7)5-9(10)12-8/h2-4H,5H2,1H3
InChIKeyKJTHGHLWKAKHEI-UHFFFAOYSA-N
XLogP1.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.16
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 5-methoxy-3H-1-benzofuran-2-one?
The IUPAC name of 5-methoxy-3H-1-benzofuran-2-one (CID 10103474) is 5-methoxy-3H-1-benzofuran-2-one.
What is the SMILES notation for 5-methoxy-3H-1-benzofuran-2-one?
The canonical SMILES for 5-methoxy-3H-1-benzofuran-2-one is COc1ccc2c(c1)CC(=O)O2.
What is the InChIKey of 5-methoxy-3H-1-benzofuran-2-one?
The InChIKey is KJTHGHLWKAKHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c1-11-7-2-3-8-6(4-7)5-9(10)12-8/h2-4H,5H2,1H3.
What are the key properties of 5-methoxy-3H-1-benzofuran-2-one?
5-methoxy-3H-1-benzofuran-2-one has a molecular weight of 164.16 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3H-1-benzofuran-2-one is sourced from PubChem (CID 10103474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).