3-chloro-4-(oxan-2-yloxy)benzaldehyde

C12H13ClO3 — CID 87515620

IUPAC3-chloro-4-(oxan-2-yloxy)benzaldehyde
SMILESO=Cc1ccc(OC2CCCCO2)c(Cl)c1
InChIInChI=1S/C12H13ClO3/c13-10-7-9(8-14)4-5-11(10)16-12-3-1-2-6-15-12/h4-5,7-8,12H,1-3,6H2
InChIKeyAXWULERGDTZTKP-UHFFFAOYSA-N
MW240.69 g/mol
LogP3.06
Rot. Bonds3

About 3-chloro-4-(oxan-2-yloxy)benzaldehyde

3-chloro-4-(oxan-2-yloxy)benzaldehyde (PubChem CID 87515620) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 3-chloro-4-(oxan-2-yloxy)benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(oxan-2-yloxy)benzaldehyde
PubChem CID87515620
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name3-chloro-4-(oxan-2-yloxy)benzaldehyde
SMILESO=Cc1ccc(OC2CCCCO2)c(Cl)c1
InChIInChI=1S/C12H13ClO3/c13-10-7-9(8-14)4-5-11(10)16-12-3-1-2-6-15-12/h4-5,7-8,12H,1-3,6H2
InChIKeyAXWULERGDTZTKP-UHFFFAOYSA-N
XLogP3.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 53.06
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-chloro-4-(oxan-2-yloxy)benzaldehyde?
The IUPAC name of 3-chloro-4-(oxan-2-yloxy)benzaldehyde (CID 87515620) is 3-chloro-4-(oxan-2-yloxy)benzaldehyde.
What is the SMILES notation for 3-chloro-4-(oxan-2-yloxy)benzaldehyde?
The canonical SMILES for 3-chloro-4-(oxan-2-yloxy)benzaldehyde is O=Cc1ccc(OC2CCCCO2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(oxan-2-yloxy)benzaldehyde?
The InChIKey is AXWULERGDTZTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c13-10-7-9(8-14)4-5-11(10)16-12-3-1-2-6-15-12/h4-5,7-8,12H,1-3,6H2.
What are the key properties of 3-chloro-4-(oxan-2-yloxy)benzaldehyde?
3-chloro-4-(oxan-2-yloxy)benzaldehyde has a molecular weight of 240.69 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(oxan-2-yloxy)benzaldehyde is sourced from PubChem (CID 87515620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).