5-methyl-1-benzofuran-4,7-dione

C9H6O3 — CID 10419488

IUPAC5-methyl-1-benzofuran-4,7-dione
SMILESCC1=CC(=O)c2occc2C1=O
InChIInChI=1S/C9H6O3/c1-5-4-7(10)9-6(8(5)11)2-3-12-9/h2-4H,1H3
InChIKeyOJFBEKJSRZTJNW-UHFFFAOYSA-N
MW162.14 g/mol
LogP1.60
Rot. Bonds

About 5-methyl-1-benzofuran-4,7-dione

5-methyl-1-benzofuran-4,7-dione (PubChem CID 10419488) has the molecular formula C9H6O3 and a molecular weight of 162.14 g/mol. Its IUPAC name is 5-methyl-1-benzofuran-4,7-dione.

Molecular Properties

Compound Name5-methyl-1-benzofuran-4,7-dione
PubChem CID10419488
Molecular FormulaC9H6O3
Molecular Weight162.14 g/mol
Exact Mass162.03
IUPAC Name5-methyl-1-benzofuran-4,7-dione
SMILESCC1=CC(=O)c2occc2C1=O
InChIInChI=1S/C9H6O3/c1-5-4-7(10)9-6(8(5)11)2-3-12-9/h2-4H,1H3
InChIKeyOJFBEKJSRZTJNW-UHFFFAOYSA-N
XLogP1.60
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.14
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-benzofuran-4,7-dione?
The IUPAC name of 5-methyl-1-benzofuran-4,7-dione (CID 10419488) is 5-methyl-1-benzofuran-4,7-dione.
What is the SMILES notation for 5-methyl-1-benzofuran-4,7-dione?
The canonical SMILES for 5-methyl-1-benzofuran-4,7-dione is CC1=CC(=O)c2occc2C1=O.
What is the InChIKey of 5-methyl-1-benzofuran-4,7-dione?
The InChIKey is OJFBEKJSRZTJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3/c1-5-4-7(10)9-6(8(5)11)2-3-12-9/h2-4H,1H3.
What are the key properties of 5-methyl-1-benzofuran-4,7-dione?
5-methyl-1-benzofuran-4,7-dione has a molecular weight of 162.14 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-benzofuran-4,7-dione is sourced from PubChem (CID 10419488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).