2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde

C13H15NO2 — CID 84785303

IUPAC2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde
SMILESO=Cc1ccccc1CN1CC2CC1CO2
InChIInChI=1S/C13H15NO2/c15-8-11-4-2-1-3-10(11)6-14-7-13-5-12(14)9-16-13/h1-4,8,12-13H,5-7,9H2
InChIKeyQZCZTZPXILZMEM-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.47
Rot. Bonds3

About 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde

2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde (PubChem CID 84785303) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde
PubChem CID84785303
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde
SMILESO=Cc1ccccc1CN1CC2CC1CO2
InChIInChI=1S/C13H15NO2/c15-8-11-4-2-1-3-10(11)6-14-7-13-5-12(14)9-16-13/h1-4,8,12-13H,5-7,9H2
InChIKeyQZCZTZPXILZMEM-UHFFFAOYSA-N
XLogP1.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.47
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 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde?
The IUPAC name of 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde (CID 84785303) is 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde.
What is the SMILES notation for 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde?
The canonical SMILES for 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde is O=Cc1ccccc1CN1CC2CC1CO2.
What is the InChIKey of 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde?
The InChIKey is QZCZTZPXILZMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c15-8-11-4-2-1-3-10(11)6-14-7-13-5-12(14)9-16-13/h1-4,8,12-13H,5-7,9H2.
What are the key properties of 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde?
2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde has a molecular weight of 217.27 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde is sourced from PubChem (CID 84785303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).