3-(3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde

C13H15NO — CID 84776343

IUPAC3-(3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde
SMILESO=Cc1cccc(N2CC3CC(C3)C2)c1
InChIInChI=1S/C13H15NO/c15-9-10-2-1-3-13(6-10)14-7-11-4-12(5-11)8-14/h1-3,6,9,11-12H,4-5,7-8H2
InChIKeyNRXOOEXLJGITBX-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.35
Rot. Bonds2

About 3-(3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde

3-(3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde (PubChem CID 84776343) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-(3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde.

Molecular Properties

Compound Name3-(3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde
PubChem CID84776343
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name3-(3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde
SMILESO=Cc1cccc(N2CC3CC(C3)C2)c1
InChIInChI=1S/C13H15NO/c15-9-10-2-1-3-13(6-10)14-7-11-4-12(5-11)8-14/h1-3,6,9,11-12H,4-5,7-8H2
InChIKeyNRXOOEXLJGITBX-UHFFFAOYSA-N
XLogP2.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde?
The IUPAC name of 3-(3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde (CID 84776343) is 3-(3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde.
What is the SMILES notation for 3-(3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde?
The canonical SMILES for 3-(3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde is O=Cc1cccc(N2CC3CC(C3)C2)c1.
What is the InChIKey of 3-(3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde?
The InChIKey is NRXOOEXLJGITBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c15-9-10-2-1-3-13(6-10)14-7-11-4-12(5-11)8-14/h1-3,6,9,11-12H,4-5,7-8H2.
What are the key properties of 3-(3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde?
3-(3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde has a molecular weight of 201.27 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azabicyclo[3.1.1]heptan-3-yl)benzaldehyde is sourced from PubChem (CID 84776343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).