1-benzofuran-5-carbaldehyde

C9H6O2 — CID 2773875

IUPAC1-benzofuran-5-carbaldehyde
SMILESO=Cc1ccc2occc2c1
InChIInChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H
InChIKeyLLLBDLDNTMMZHL-UHFFFAOYSA-N
MW146.14 g/mol
LogP2.25
Rot. Bonds1

About 1-benzofuran-5-carbaldehyde

1-benzofuran-5-carbaldehyde (PubChem CID 2773875) has the molecular formula C9H6O2 and a molecular weight of 146.14 g/mol. Its IUPAC name is 1-benzofuran-5-carbaldehyde.

Molecular Properties

Compound Name1-benzofuran-5-carbaldehyde
PubChem CID2773875
Molecular FormulaC9H6O2
Molecular Weight146.14 g/mol
Exact Mass146.04
IUPAC Name1-benzofuran-5-carbaldehyde
SMILESO=Cc1ccc2occc2c1
InChIInChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H
InChIKeyLLLBDLDNTMMZHL-UHFFFAOYSA-N
XLogP2.25
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-5-carbaldehyde?
The IUPAC name of 1-benzofuran-5-carbaldehyde (CID 2773875) is 1-benzofuran-5-carbaldehyde.
What is the SMILES notation for 1-benzofuran-5-carbaldehyde?
The canonical SMILES for 1-benzofuran-5-carbaldehyde is O=Cc1ccc2occc2c1.
What is the InChIKey of 1-benzofuran-5-carbaldehyde?
The InChIKey is LLLBDLDNTMMZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H.
What are the key properties of 1-benzofuran-5-carbaldehyde?
1-benzofuran-5-carbaldehyde has a molecular weight of 146.14 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-5-carbaldehyde is sourced from PubChem (CID 2773875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).