6-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane;dihydrochloride

C12H17Cl3N2 — CID 45263462

IUPAC6-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane;dihydrochloride
SMILESCl.Cl.Clc1ccc(C2CC3CCCC2N3)cn1
InChIInChI=1S/C12H15ClN2.2ClH/c13-12-5-4-8(7-14-12)10-6-9-2-1-3-11(10)15-9;;/h4-5,7,9-11,15H,1-3,6H2;2*1H
InChIKeyQPEBQSQMNCADEL-UHFFFAOYSA-N
MW295.64 g/mol
LogP3.58
Rot. Bonds1

About 6-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane;dihydrochloride

6-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane;dihydrochloride (PubChem CID 45263462) has the molecular formula C12H17Cl3N2 and a molecular weight of 295.64 g/mol. Its IUPAC name is 6-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane;dihydrochloride.

Molecular Properties

Compound Name6-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane;dihydrochloride
PubChem CID45263462
Molecular FormulaC12H17Cl3N2
Molecular Weight295.64 g/mol
Exact Mass294.05
IUPAC Name6-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane;dihydrochloride
SMILESCl.Cl.Clc1ccc(C2CC3CCCC2N3)cn1
InChIInChI=1S/C12H15ClN2.2ClH/c13-12-5-4-8(7-14-12)10-6-9-2-1-3-11(10)15-9;;/h4-5,7,9-11,15H,1-3,6H2;2*1H
InChIKeyQPEBQSQMNCADEL-UHFFFAOYSA-N
XLogP3.58
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.64
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane;dihydrochloride?
The IUPAC name of 6-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane;dihydrochloride (CID 45263462) is 6-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane;dihydrochloride.
What is the SMILES notation for 6-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane;dihydrochloride?
The canonical SMILES for 6-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane;dihydrochloride is Cl.Cl.Clc1ccc(C2CC3CCCC2N3)cn1.
What is the InChIKey of 6-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane;dihydrochloride?
The InChIKey is QPEBQSQMNCADEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2.2ClH/c13-12-5-4-8(7-14-12)10-6-9-2-1-3-11(10)15-9;;/h4-5,7,9-11,15H,1-3,6H2;2*1H.
What are the key properties of 6-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane;dihydrochloride?
6-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane;dihydrochloride has a molecular weight of 295.64 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane;dihydrochloride is sourced from PubChem (CID 45263462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).