3-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde

C10H8O3 — CID 58586239

IUPAC3-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde
SMILESCC1OC(=O)c2ccc(C=O)cc21
InChIInChI=1S/C10H8O3/c1-6-9-4-7(5-11)2-3-8(9)10(12)13-6/h2-6H,1H3
InChIKeyAFJXUNFJFRJUCM-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.73
Rot. Bonds1

About 3-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde

3-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde (PubChem CID 58586239) has the molecular formula C10H8O3 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde.

Molecular Properties

Compound Name3-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde
PubChem CID58586239
Molecular FormulaC10H8O3
Molecular Weight176.17 g/mol
Exact Mass176.05
IUPAC Name3-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde
SMILESCC1OC(=O)c2ccc(C=O)cc21
InChIInChI=1S/C10H8O3/c1-6-9-4-7(5-11)2-3-8(9)10(12)13-6/h2-6H,1H3
InChIKeyAFJXUNFJFRJUCM-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
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 3-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde?
The IUPAC name of 3-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde (CID 58586239) is 3-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde.
What is the SMILES notation for 3-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde?
The canonical SMILES for 3-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde is CC1OC(=O)c2ccc(C=O)cc21.
What is the InChIKey of 3-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde?
The InChIKey is AFJXUNFJFRJUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3/c1-6-9-4-7(5-11)2-3-8(9)10(12)13-6/h2-6H,1H3.
What are the key properties of 3-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde?
3-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde has a molecular weight of 176.17 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde is sourced from PubChem (CID 58586239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).