3-ethynyl-1-azabicyclo[2.2.2]octane

C9H13N — CID 20568211

IUPAC3-ethynyl-1-azabicyclo[2.2.2]octane
SMILESC#CC1CN2CCC1CC2
InChIInChI=1S/C9H13N/c1-2-8-7-10-5-3-9(8)4-6-10/h1,8-9H,3-7H2
InChIKeyRNLYMASFMIASNE-UHFFFAOYSA-N
MW135.21 g/mol
LogP0.96
Rot. Bonds

About 3-ethynyl-1-azabicyclo[2.2.2]octane

3-ethynyl-1-azabicyclo[2.2.2]octane (PubChem CID 20568211) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 3-ethynyl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-ethynyl-1-azabicyclo[2.2.2]octane
PubChem CID20568211
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name3-ethynyl-1-azabicyclo[2.2.2]octane
SMILESC#CC1CN2CCC1CC2
InChIInChI=1S/C9H13N/c1-2-8-7-10-5-3-9(8)4-6-10/h1,8-9H,3-7H2
InChIKeyRNLYMASFMIASNE-UHFFFAOYSA-N
XLogP0.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-ethynyl-1-azabicyclo[2.2.2]octane (CID 20568211) is 3-ethynyl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-ethynyl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-ethynyl-1-azabicyclo[2.2.2]octane is C#CC1CN2CCC1CC2.
What is the InChIKey of 3-ethynyl-1-azabicyclo[2.2.2]octane?
The InChIKey is RNLYMASFMIASNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-2-8-7-10-5-3-9(8)4-6-10/h1,8-9H,3-7H2.
What are the key properties of 3-ethynyl-1-azabicyclo[2.2.2]octane?
3-ethynyl-1-azabicyclo[2.2.2]octane has a molecular weight of 135.21 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 20568211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).