2-[(5-bromo-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octane

C13H17BrN2 — CID 12988222

IUPAC2-[(5-bromo-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octane
SMILESBrc1cncc(CC2CC3CCN2CC3)c1
InChIInChI=1S/C13H17BrN2/c14-12-5-11(8-15-9-12)7-13-6-10-1-3-16(13)4-2-10/h5,8-10,13H,1-4,6-7H2
InChIKeyAVAGBGMSCAHCLO-UHFFFAOYSA-N
MW281.20 g/mol
LogP2.87
Rot. Bonds2

About 2-[(5-bromo-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octane

2-[(5-bromo-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octane (PubChem CID 12988222) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 2-[(5-bromo-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-[(5-bromo-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octane
PubChem CID12988222
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name2-[(5-bromo-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octane
SMILESBrc1cncc(CC2CC3CCN2CC3)c1
InChIInChI=1S/C13H17BrN2/c14-12-5-11(8-15-9-12)7-13-6-10-1-3-16(13)4-2-10/h5,8-10,13H,1-4,6-7H2
InChIKeyAVAGBGMSCAHCLO-UHFFFAOYSA-N
XLogP2.87
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 2-[(5-bromo-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octane (CID 12988222) is 2-[(5-bromo-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-[(5-bromo-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-[(5-bromo-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octane is Brc1cncc(CC2CC3CCN2CC3)c1.
What is the InChIKey of 2-[(5-bromo-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is AVAGBGMSCAHCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c14-12-5-11(8-15-9-12)7-13-6-10-1-3-16(13)4-2-10/h5,8-10,13H,1-4,6-7H2.
What are the key properties of 2-[(5-bromo-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octane?
2-[(5-bromo-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 281.20 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 12988222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).