6-methyl-4-oxo-2H-1-benzofuran-3-carbaldehyde

C10H8O3 — CID 163210731

IUPAC6-methyl-4-oxo-2H-1-benzofuran-3-carbaldehyde
SMILESCC1=CC(=O)C2=C(C=O)COC2=C1
InChIInChI=1S/C10H8O3/c1-6-2-8(12)10-7(4-11)5-13-9(10)3-6/h2-4H,5H2,1H3
InChIKeyGKWVYEHYCIJTCX-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.93
Rot. Bonds1

About 6-methyl-4-oxo-2H-1-benzofuran-3-carbaldehyde

6-methyl-4-oxo-2H-1-benzofuran-3-carbaldehyde (PubChem CID 163210731) has the molecular formula C10H8O3 and a molecular weight of 176.17 g/mol. Its IUPAC name is 6-methyl-4-oxo-2H-1-benzofuran-3-carbaldehyde.

Molecular Properties

Compound Name6-methyl-4-oxo-2H-1-benzofuran-3-carbaldehyde
PubChem CID163210731
Molecular FormulaC10H8O3
Molecular Weight176.17 g/mol
Exact Mass176.05
IUPAC Name6-methyl-4-oxo-2H-1-benzofuran-3-carbaldehyde
SMILESCC1=CC(=O)C2=C(C=O)COC2=C1
InChIInChI=1S/C10H8O3/c1-6-2-8(12)10-7(4-11)5-13-9(10)3-6/h2-4H,5H2,1H3
InChIKeyGKWVYEHYCIJTCX-UHFFFAOYSA-N
XLogP0.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxo-2H-1-benzofuran-3-carbaldehyde?
The IUPAC name of 6-methyl-4-oxo-2H-1-benzofuran-3-carbaldehyde (CID 163210731) is 6-methyl-4-oxo-2H-1-benzofuran-3-carbaldehyde.
What is the SMILES notation for 6-methyl-4-oxo-2H-1-benzofuran-3-carbaldehyde?
The canonical SMILES for 6-methyl-4-oxo-2H-1-benzofuran-3-carbaldehyde is CC1=CC(=O)C2=C(C=O)COC2=C1.
What is the InChIKey of 6-methyl-4-oxo-2H-1-benzofuran-3-carbaldehyde?
The InChIKey is GKWVYEHYCIJTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3/c1-6-2-8(12)10-7(4-11)5-13-9(10)3-6/h2-4H,5H2,1H3.
What are the key properties of 6-methyl-4-oxo-2H-1-benzofuran-3-carbaldehyde?
6-methyl-4-oxo-2H-1-benzofuran-3-carbaldehyde has a molecular weight of 176.17 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxo-2H-1-benzofuran-3-carbaldehyde is sourced from PubChem (CID 163210731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).