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

C9H8O3 — CID 10057852

IUPAC6-methoxy-3H-1-benzofuran-2-one
SMILESCOc1ccc2c(c1)OC(=O)C2
InChIInChI=1S/C9H8O3/c1-11-7-3-2-6-4-9(10)12-8(6)5-7/h2-3,5H,4H2,1H3
InChIKeyFIFRRVYYUYNRPF-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.16
Rot. Bonds1

About 6-methoxy-3H-1-benzofuran-2-one

6-methoxy-3H-1-benzofuran-2-one (PubChem CID 10057852) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 6-methoxy-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name6-methoxy-3H-1-benzofuran-2-one
PubChem CID10057852
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name6-methoxy-3H-1-benzofuran-2-one
SMILESCOc1ccc2c(c1)OC(=O)C2
InChIInChI=1S/C9H8O3/c1-11-7-3-2-6-4-9(10)12-8(6)5-7/h2-3,5H,4H2,1H3
InChIKeyFIFRRVYYUYNRPF-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'}

Analyze 6-methoxy-3H-1-benzofuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3H-1-benzofuran-2-one?
The IUPAC name of 6-methoxy-3H-1-benzofuran-2-one (CID 10057852) is 6-methoxy-3H-1-benzofuran-2-one.
What is the SMILES notation for 6-methoxy-3H-1-benzofuran-2-one?
The canonical SMILES for 6-methoxy-3H-1-benzofuran-2-one is COc1ccc2c(c1)OC(=O)C2.
What is the InChIKey of 6-methoxy-3H-1-benzofuran-2-one?
The InChIKey is FIFRRVYYUYNRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c1-11-7-3-2-6-4-9(10)12-8(6)5-7/h2-3,5H,4H2,1H3.
What are the key properties of 6-methoxy-3H-1-benzofuran-2-one?
6-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 6-methoxy-3H-1-benzofuran-2-one is sourced from PubChem (CID 10057852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).