7-chloro-1-benzofuran-3-carbaldehyde

C9H5ClO2 — CID 82408697

IUPAC7-chloro-1-benzofuran-3-carbaldehyde
SMILESO=Cc1coc2c(Cl)cccc12
InChIInChI=1S/C9H5ClO2/c10-8-3-1-2-7-6(4-11)5-12-9(7)8/h1-5H
InChIKeyZGKTUUFORGOTAK-UHFFFAOYSA-N
MW180.59 g/mol
LogP2.90
Rot. Bonds1

About 7-chloro-1-benzofuran-3-carbaldehyde

7-chloro-1-benzofuran-3-carbaldehyde (PubChem CID 82408697) has the molecular formula C9H5ClO2 and a molecular weight of 180.59 g/mol. Its IUPAC name is 7-chloro-1-benzofuran-3-carbaldehyde.

Molecular Properties

Compound Name7-chloro-1-benzofuran-3-carbaldehyde
PubChem CID82408697
Molecular FormulaC9H5ClO2
Molecular Weight180.59 g/mol
Exact Mass180.00
IUPAC Name7-chloro-1-benzofuran-3-carbaldehyde
SMILESO=Cc1coc2c(Cl)cccc12
InChIInChI=1S/C9H5ClO2/c10-8-3-1-2-7-6(4-11)5-12-9(7)8/h1-5H
InChIKeyZGKTUUFORGOTAK-UHFFFAOYSA-N
XLogP2.90
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 52.90
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 7-chloro-1-benzofuran-3-carbaldehyde?
The IUPAC name of 7-chloro-1-benzofuran-3-carbaldehyde (CID 82408697) is 7-chloro-1-benzofuran-3-carbaldehyde.
What is the SMILES notation for 7-chloro-1-benzofuran-3-carbaldehyde?
The canonical SMILES for 7-chloro-1-benzofuran-3-carbaldehyde is O=Cc1coc2c(Cl)cccc12.
What is the InChIKey of 7-chloro-1-benzofuran-3-carbaldehyde?
The InChIKey is ZGKTUUFORGOTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO2/c10-8-3-1-2-7-6(4-11)5-12-9(7)8/h1-5H.
What are the key properties of 7-chloro-1-benzofuran-3-carbaldehyde?
7-chloro-1-benzofuran-3-carbaldehyde has a molecular weight of 180.59 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-benzofuran-3-carbaldehyde is sourced from PubChem (CID 82408697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).