2-pyridin-3-yl-1-azabicyclo[2.2.2]octane;dihydrochloride

C12H18Cl2N2 — CID 56972204

IUPAC2-pyridin-3-yl-1-azabicyclo[2.2.2]octane;dihydrochloride
SMILESCl.Cl.c1cncc(C2CC3CCN2CC3)c1
InChIInChI=1S/C12H16N2.2ClH/c1-2-11(9-13-5-1)12-8-10-3-6-14(12)7-4-10;;/h1-2,5,9-10,12H,3-4,6-8H2;2*1H
InChIKeyPIUNXHHZRIUBOV-UHFFFAOYSA-N
MW261.20 g/mol
LogP3.08
Rot. Bonds1

About 2-pyridin-3-yl-1-azabicyclo[2.2.2]octane;dihydrochloride

2-pyridin-3-yl-1-azabicyclo[2.2.2]octane;dihydrochloride (PubChem CID 56972204) has the molecular formula C12H18Cl2N2 and a molecular weight of 261.20 g/mol. Its IUPAC name is 2-pyridin-3-yl-1-azabicyclo[2.2.2]octane;dihydrochloride.

Molecular Properties

Compound Name2-pyridin-3-yl-1-azabicyclo[2.2.2]octane;dihydrochloride
PubChem CID56972204
Molecular FormulaC12H18Cl2N2
Molecular Weight261.20 g/mol
Exact Mass260.08
IUPAC Name2-pyridin-3-yl-1-azabicyclo[2.2.2]octane;dihydrochloride
SMILESCl.Cl.c1cncc(C2CC3CCN2CC3)c1
InChIInChI=1S/C12H16N2.2ClH/c1-2-11(9-13-5-1)12-8-10-3-6-14(12)7-4-10;;/h1-2,5,9-10,12H,3-4,6-8H2;2*1H
InChIKeyPIUNXHHZRIUBOV-UHFFFAOYSA-N
XLogP3.08
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-1-azabicyclo[2.2.2]octane;dihydrochloride?
The IUPAC name of 2-pyridin-3-yl-1-azabicyclo[2.2.2]octane;dihydrochloride (CID 56972204) is 2-pyridin-3-yl-1-azabicyclo[2.2.2]octane;dihydrochloride.
What is the SMILES notation for 2-pyridin-3-yl-1-azabicyclo[2.2.2]octane;dihydrochloride?
The canonical SMILES for 2-pyridin-3-yl-1-azabicyclo[2.2.2]octane;dihydrochloride is Cl.Cl.c1cncc(C2CC3CCN2CC3)c1.
What is the InChIKey of 2-pyridin-3-yl-1-azabicyclo[2.2.2]octane;dihydrochloride?
The InChIKey is PIUNXHHZRIUBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.2ClH/c1-2-11(9-13-5-1)12-8-10-3-6-14(12)7-4-10;;/h1-2,5,9-10,12H,3-4,6-8H2;2*1H.
What are the key properties of 2-pyridin-3-yl-1-azabicyclo[2.2.2]octane;dihydrochloride?
2-pyridin-3-yl-1-azabicyclo[2.2.2]octane;dihydrochloride has a molecular weight of 261.20 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-1-azabicyclo[2.2.2]octane;dihydrochloride is sourced from PubChem (CID 56972204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).