5-methyl-1-benzofuran-2,3-dione

C9H6O3 — CID 56974146

IUPAC5-methyl-1-benzofuran-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)O2
InChIInChI=1S/C9H6O3/c1-5-2-3-7-6(4-5)8(10)9(11)12-7/h2-4H,1H3
InChIKeyMLICVJMDYHGISD-UHFFFAOYSA-N
MW162.14 g/mol
LogP1.10
Rot. Bonds

About 5-methyl-1-benzofuran-2,3-dione

5-methyl-1-benzofuran-2,3-dione (PubChem CID 56974146) has the molecular formula C9H6O3 and a molecular weight of 162.14 g/mol. Its IUPAC name is 5-methyl-1-benzofuran-2,3-dione.

Molecular Properties

Compound Name5-methyl-1-benzofuran-2,3-dione
PubChem CID56974146
Molecular FormulaC9H6O3
Molecular Weight162.14 g/mol
Exact Mass162.03
IUPAC Name5-methyl-1-benzofuran-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)O2
InChIInChI=1S/C9H6O3/c1-5-2-3-7-6(4-5)8(10)9(11)12-7/h2-4H,1H3
InChIKeyMLICVJMDYHGISD-UHFFFAOYSA-N
XLogP1.10
TPSA43.37 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 ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-benzofuran-2,3-dione?
The IUPAC name of 5-methyl-1-benzofuran-2,3-dione (CID 56974146) is 5-methyl-1-benzofuran-2,3-dione.
What is the SMILES notation for 5-methyl-1-benzofuran-2,3-dione?
The canonical SMILES for 5-methyl-1-benzofuran-2,3-dione is Cc1ccc2c(c1)C(=O)C(=O)O2.
What is the InChIKey of 5-methyl-1-benzofuran-2,3-dione?
The InChIKey is MLICVJMDYHGISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3/c1-5-2-3-7-6(4-5)8(10)9(11)12-7/h2-4H,1H3.
What are the key properties of 5-methyl-1-benzofuran-2,3-dione?
5-methyl-1-benzofuran-2,3-dione has a molecular weight of 162.14 g/mol, XLogP of 1.10, 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-2,3-dione is sourced from PubChem (CID 56974146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).