3-chloro-5,7-dimethyl-1-benzofuran-2-carbaldehyde

C11H9ClO2 — CID 82395243

IUPAC3-chloro-5,7-dimethyl-1-benzofuran-2-carbaldehyde
SMILESCc1cc(C)c2oc(C=O)c(Cl)c2c1
InChIInChI=1S/C11H9ClO2/c1-6-3-7(2)11-8(4-6)10(12)9(5-13)14-11/h3-5H,1-2H3
InChIKeyJNWVEYLIYGVEGA-UHFFFAOYSA-N
MW208.64 g/mol
LogP3.52
Rot. Bonds1

About 3-chloro-5,7-dimethyl-1-benzofuran-2-carbaldehyde

3-chloro-5,7-dimethyl-1-benzofuran-2-carbaldehyde (PubChem CID 82395243) has the molecular formula C11H9ClO2 and a molecular weight of 208.64 g/mol. Its IUPAC name is 3-chloro-5,7-dimethyl-1-benzofuran-2-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5,7-dimethyl-1-benzofuran-2-carbaldehyde
PubChem CID82395243
Molecular FormulaC11H9ClO2
Molecular Weight208.64 g/mol
Exact Mass208.03
IUPAC Name3-chloro-5,7-dimethyl-1-benzofuran-2-carbaldehyde
SMILESCc1cc(C)c2oc(C=O)c(Cl)c2c1
InChIInChI=1S/C11H9ClO2/c1-6-3-7(2)11-8(4-6)10(12)9(5-13)14-11/h3-5H,1-2H3
InChIKeyJNWVEYLIYGVEGA-UHFFFAOYSA-N
XLogP3.52
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 53.52
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 3-chloro-5,7-dimethyl-1-benzofuran-2-carbaldehyde?
The IUPAC name of 3-chloro-5,7-dimethyl-1-benzofuran-2-carbaldehyde (CID 82395243) is 3-chloro-5,7-dimethyl-1-benzofuran-2-carbaldehyde.
What is the SMILES notation for 3-chloro-5,7-dimethyl-1-benzofuran-2-carbaldehyde?
The canonical SMILES for 3-chloro-5,7-dimethyl-1-benzofuran-2-carbaldehyde is Cc1cc(C)c2oc(C=O)c(Cl)c2c1.
What is the InChIKey of 3-chloro-5,7-dimethyl-1-benzofuran-2-carbaldehyde?
The InChIKey is JNWVEYLIYGVEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO2/c1-6-3-7(2)11-8(4-6)10(12)9(5-13)14-11/h3-5H,1-2H3.
What are the key properties of 3-chloro-5,7-dimethyl-1-benzofuran-2-carbaldehyde?
3-chloro-5,7-dimethyl-1-benzofuran-2-carbaldehyde has a molecular weight of 208.64 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,7-dimethyl-1-benzofuran-2-carbaldehyde is sourced from PubChem (CID 82395243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).