[(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methanol

C10H16NO+ — CID 11943511

IUPAC[(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methanol
SMILESC#C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CO
InChIInChI=1S/C10H15NO/c1-2-8-6-11-4-3-9(8)5-10(11)7-12/h1,8-10,12H,3-7H2/p+1/t8-,9-,10+/m0/s1
InChIKeyBAROCKUOBIXNNQ-LPEHRKFASA-O
MW166.24 g/mol
LogP-1.09
Rot. Bonds1

About [(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methanol

[(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methanol (PubChem CID 11943511) has the molecular formula C10H16NO+ and a molecular weight of 166.24 g/mol. Its IUPAC name is [(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methanol
PubChem CID11943511
Molecular FormulaC10H16NO+
Molecular Weight166.24 g/mol
Exact Mass166.12
IUPAC Name[(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methanol
SMILESC#C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CO
InChIInChI=1S/C10H15NO/c1-2-8-6-11-4-3-9(8)5-10(11)7-12/h1,8-10,12H,3-7H2/p+1/t8-,9-,10+/m0/s1
InChIKeyBAROCKUOBIXNNQ-LPEHRKFASA-O
XLogP-1.09
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methanol?
The IUPAC name of [(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methanol (CID 11943511) is [(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methanol.
What is the SMILES notation for [(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methanol?
The canonical SMILES for [(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methanol is C#C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CO.
What is the InChIKey of [(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methanol?
The InChIKey is BAROCKUOBIXNNQ-LPEHRKFASA-O. The full InChI is InChI=1S/C10H15NO/c1-2-8-6-11-4-3-9(8)5-10(11)7-12/h1,8-10,12H,3-7H2/p+1/t8-,9-,10+/m0/s1.
What are the key properties of [(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methanol?
[(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methanol has a molecular weight of 166.24 g/mol, XLogP of -1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-5-ethynyl-1-azoniabicyclo[2.2.2]octan-2-yl]methanol is sourced from PubChem (CID 11943511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).