2-[2-(6-bromo-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

C14H15BrN2O — CID 23201954

IUPAC2-[2-(6-bromo-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1C2CCN(CC2)C1C#Cc1ccc(Br)nc1
InChIInChI=1S/C14H15BrN2O/c15-13-4-2-10(9-16-13)1-3-12-14(18)11-5-7-17(12)8-6-11/h2,4,9,11-12,14,18H,5-8H2
InChIKeyVQMSQEMKWHKIQE-UHFFFAOYSA-N
MW307.19 g/mol
LogP1.65
Rot. Bonds

About 2-[2-(6-bromo-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

2-[2-(6-bromo-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 23201954) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is 2-[2-(6-bromo-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name2-[2-(6-bromo-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID23201954
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name2-[2-(6-bromo-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1C2CCN(CC2)C1C#Cc1ccc(Br)nc1
InChIInChI=1S/C14H15BrN2O/c15-13-4-2-10(9-16-13)1-3-12-14(18)11-5-7-17(12)8-6-11/h2,4,9,11-12,14,18H,5-8H2
InChIKeyVQMSQEMKWHKIQE-UHFFFAOYSA-N
XLogP1.65
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-bromo-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 2-[2-(6-bromo-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 23201954) is 2-[2-(6-bromo-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 2-[2-(6-bromo-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 2-[2-(6-bromo-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is OC1C2CCN(CC2)C1C#Cc1ccc(Br)nc1.
What is the InChIKey of 2-[2-(6-bromo-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is VQMSQEMKWHKIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O/c15-13-4-2-10(9-16-13)1-3-12-14(18)11-5-7-17(12)8-6-11/h2,4,9,11-12,14,18H,5-8H2.
What are the key properties of 2-[2-(6-bromo-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
2-[2-(6-bromo-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 307.19 g/mol, XLogP of 1.65, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-bromo-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 23201954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).