4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde

C12H13NO2 — CID 84777224

IUPAC4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde
SMILESO=Cc1ccc(N2CC3CC2CO3)cc1
InChIInChI=1S/C12H13NO2/c14-7-9-1-3-10(4-2-9)13-6-12-5-11(13)8-15-12/h1-4,7,11-12H,5-6,8H2
InChIKeyJSFDTNYNKLFKGE-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.48
Rot. Bonds2

About 4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde

4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde (PubChem CID 84777224) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde.

Molecular Properties

Compound Name4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde
PubChem CID84777224
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde
SMILESO=Cc1ccc(N2CC3CC2CO3)cc1
InChIInChI=1S/C12H13NO2/c14-7-9-1-3-10(4-2-9)13-6-12-5-11(13)8-15-12/h1-4,7,11-12H,5-6,8H2
InChIKeyJSFDTNYNKLFKGE-UHFFFAOYSA-N
XLogP1.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.48
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 4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde?
The IUPAC name of 4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde (CID 84777224) is 4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde.
What is the SMILES notation for 4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde?
The canonical SMILES for 4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde is O=Cc1ccc(N2CC3CC2CO3)cc1.
What is the InChIKey of 4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde?
The InChIKey is JSFDTNYNKLFKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c14-7-9-1-3-10(4-2-9)13-6-12-5-11(13)8-15-12/h1-4,7,11-12H,5-6,8H2.
What are the key properties of 4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde?
4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde has a molecular weight of 203.24 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde is sourced from PubChem (CID 84777224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).