3-chloro-4-(oxan-4-yl)benzaldehyde

C12H13ClO2 — CID 83839551

IUPAC3-chloro-4-(oxan-4-yl)benzaldehyde
SMILESO=Cc1ccc(C2CCOCC2)c(Cl)c1
InChIInChI=1S/C12H13ClO2/c13-12-7-9(8-14)1-2-11(12)10-3-5-15-6-4-10/h1-2,7-8,10H,3-6H2
InChIKeyAAJIHTRTKQVEEO-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.05
Rot. Bonds2

About 3-chloro-4-(oxan-4-yl)benzaldehyde

3-chloro-4-(oxan-4-yl)benzaldehyde (PubChem CID 83839551) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 3-chloro-4-(oxan-4-yl)benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(oxan-4-yl)benzaldehyde
PubChem CID83839551
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name3-chloro-4-(oxan-4-yl)benzaldehyde
SMILESO=Cc1ccc(C2CCOCC2)c(Cl)c1
InChIInChI=1S/C12H13ClO2/c13-12-7-9(8-14)1-2-11(12)10-3-5-15-6-4-10/h1-2,7-8,10H,3-6H2
InChIKeyAAJIHTRTKQVEEO-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.05
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-4-(oxan-4-yl)benzaldehyde?
The IUPAC name of 3-chloro-4-(oxan-4-yl)benzaldehyde (CID 83839551) is 3-chloro-4-(oxan-4-yl)benzaldehyde.
What is the SMILES notation for 3-chloro-4-(oxan-4-yl)benzaldehyde?
The canonical SMILES for 3-chloro-4-(oxan-4-yl)benzaldehyde is O=Cc1ccc(C2CCOCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(oxan-4-yl)benzaldehyde?
The InChIKey is AAJIHTRTKQVEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c13-12-7-9(8-14)1-2-11(12)10-3-5-15-6-4-10/h1-2,7-8,10H,3-6H2.
What are the key properties of 3-chloro-4-(oxan-4-yl)benzaldehyde?
3-chloro-4-(oxan-4-yl)benzaldehyde has a molecular weight of 224.69 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(oxan-4-yl)benzaldehyde is sourced from PubChem (CID 83839551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).