5-bromo-2-(oxan-2-yloxy)benzaldehyde

C12H13BrO3 — CID 139442722

IUPAC5-bromo-2-(oxan-2-yloxy)benzaldehyde
SMILESO=Cc1cc(Br)ccc1OC1CCCCO1
InChIInChI=1S/C12H13BrO3/c13-10-4-5-11(9(7-10)8-14)16-12-3-1-2-6-15-12/h4-5,7-8,12H,1-3,6H2
InChIKeyZEQLSPOBMYSTPG-UHFFFAOYSA-N
MW285.14 g/mol
LogP3.17
Rot. Bonds3

About 5-bromo-2-(oxan-2-yloxy)benzaldehyde

5-bromo-2-(oxan-2-yloxy)benzaldehyde (PubChem CID 139442722) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 5-bromo-2-(oxan-2-yloxy)benzaldehyde.

Molecular Properties

Compound Name5-bromo-2-(oxan-2-yloxy)benzaldehyde
PubChem CID139442722
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name5-bromo-2-(oxan-2-yloxy)benzaldehyde
SMILESO=Cc1cc(Br)ccc1OC1CCCCO1
InChIInChI=1S/C12H13BrO3/c13-10-4-5-11(9(7-10)8-14)16-12-3-1-2-6-15-12/h4-5,7-8,12H,1-3,6H2
InChIKeyZEQLSPOBMYSTPG-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.17
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 5-bromo-2-(oxan-2-yloxy)benzaldehyde?
The IUPAC name of 5-bromo-2-(oxan-2-yloxy)benzaldehyde (CID 139442722) is 5-bromo-2-(oxan-2-yloxy)benzaldehyde.
What is the SMILES notation for 5-bromo-2-(oxan-2-yloxy)benzaldehyde?
The canonical SMILES for 5-bromo-2-(oxan-2-yloxy)benzaldehyde is O=Cc1cc(Br)ccc1OC1CCCCO1.
What is the InChIKey of 5-bromo-2-(oxan-2-yloxy)benzaldehyde?
The InChIKey is ZEQLSPOBMYSTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c13-10-4-5-11(9(7-10)8-14)16-12-3-1-2-6-15-12/h4-5,7-8,12H,1-3,6H2.
What are the key properties of 5-bromo-2-(oxan-2-yloxy)benzaldehyde?
5-bromo-2-(oxan-2-yloxy)benzaldehyde has a molecular weight of 285.14 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(oxan-2-yloxy)benzaldehyde is sourced from PubChem (CID 139442722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).