5-bromo-2-(oxan-3-yloxy)benzaldehyde

C12H13BrO3 — CID 107134803

IUPAC5-bromo-2-(oxan-3-yloxy)benzaldehyde
SMILESO=Cc1cc(Br)ccc1OC1CCCOC1
InChIInChI=1S/C12H13BrO3/c13-10-3-4-12(9(6-10)7-14)16-11-2-1-5-15-8-11/h3-4,6-7,11H,1-2,5,8H2
InChIKeyQQEPTMKGCNLWIN-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.82
Rot. Bonds3

About 5-bromo-2-(oxan-3-yloxy)benzaldehyde

5-bromo-2-(oxan-3-yloxy)benzaldehyde (PubChem CID 107134803) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 5-bromo-2-(oxan-3-yloxy)benzaldehyde.

Molecular Properties

Compound Name5-bromo-2-(oxan-3-yloxy)benzaldehyde
PubChem CID107134803
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name5-bromo-2-(oxan-3-yloxy)benzaldehyde
SMILESO=Cc1cc(Br)ccc1OC1CCCOC1
InChIInChI=1S/C12H13BrO3/c13-10-3-4-12(9(6-10)7-14)16-11-2-1-5-15-8-11/h3-4,6-7,11H,1-2,5,8H2
InChIKeyQQEPTMKGCNLWIN-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-bromo-2-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135193
5-bromo-2-(oxolan-2-yloxy)benzaldehyde
CID 121221842
[5-bromo-2-(oxan-3-yloxy)phenyl]methanol
CID 107135040
5-bromo-2-(oxan-2-yloxy)benzaldehyde
CID 139442722
1-[4-bromo-2-(oxan-3-yloxy)phenyl]ethanol
CID 107135111
N-[[5-bromo-2-(oxan-3-yloxy)phenyl]methyl]propan-2-amine
CID 107134235
1-[5-bromo-2-(oxan-3-yloxy)phenyl]-N-ethylethanamine
CID 107134357
1-[4-bromo-2-(oxan-3-yloxy)phenyl]-N-methylethanamine
CID 107134569
3-(5-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 57367608
[3-bromo-4-(oxan-3-yloxy)phenyl]methanol
CID 107135061
3-(2-bromo-5-nitrophenoxy)oxane
CID 107138050
5-bromo-2-(oxolan-3-yloxy)benzenesulfonamide
CID 63559381

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(oxan-3-yloxy)benzaldehyde?
The IUPAC name of 5-bromo-2-(oxan-3-yloxy)benzaldehyde (CID 107134803) is 5-bromo-2-(oxan-3-yloxy)benzaldehyde.
What is the SMILES notation for 5-bromo-2-(oxan-3-yloxy)benzaldehyde?
The canonical SMILES for 5-bromo-2-(oxan-3-yloxy)benzaldehyde is O=Cc1cc(Br)ccc1OC1CCCOC1.
What is the InChIKey of 5-bromo-2-(oxan-3-yloxy)benzaldehyde?
The InChIKey is QQEPTMKGCNLWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c13-10-3-4-12(9(6-10)7-14)16-11-2-1-5-15-8-11/h3-4,6-7,11H,1-2,5,8H2.
What are the key properties of 5-bromo-2-(oxan-3-yloxy)benzaldehyde?
5-bromo-2-(oxan-3-yloxy)benzaldehyde has a molecular weight of 285.14 g/mol, XLogP of 2.82, 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-3-yloxy)benzaldehyde is sourced from PubChem (CID 107134803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).