3-bromo-8-(5-bromo-3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane

C13H16Br2N2 — CID 80666629

IUPAC3-bromo-8-(5-bromo-3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane
SMILESCc1cc(Br)cnc1N1C2CCC1CC(Br)C2
InChIInChI=1S/C13H16Br2N2/c1-8-4-10(15)7-16-13(8)17-11-2-3-12(17)6-9(14)5-11/h4,7,9,11-12H,2-3,5-6H2,1H3
InChIKeyIKVYJUZRSFASRR-UHFFFAOYSA-N
MW360.09 g/mol
LogP4.05
Rot. Bonds1

About 3-bromo-8-(5-bromo-3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane

3-bromo-8-(5-bromo-3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane (PubChem CID 80666629) has the molecular formula C13H16Br2N2 and a molecular weight of 360.09 g/mol. Its IUPAC name is 3-bromo-8-(5-bromo-3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-bromo-8-(5-bromo-3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane
PubChem CID80666629
Molecular FormulaC13H16Br2N2
Molecular Weight360.09 g/mol
Exact Mass357.97
IUPAC Name3-bromo-8-(5-bromo-3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane
SMILESCc1cc(Br)cnc1N1C2CCC1CC(Br)C2
InChIInChI=1S/C13H16Br2N2/c1-8-4-10(15)7-16-13(8)17-11-2-3-12(17)6-9(14)5-11/h4,7,9,11-12H,2-3,5-6H2,1H3
InChIKeyIKVYJUZRSFASRR-UHFFFAOYSA-N
XLogP4.05
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.09
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-(5-bromo-3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-bromo-8-(5-bromo-3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane (CID 80666629) is 3-bromo-8-(5-bromo-3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-bromo-8-(5-bromo-3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-bromo-8-(5-bromo-3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane is Cc1cc(Br)cnc1N1C2CCC1CC(Br)C2.
What is the InChIKey of 3-bromo-8-(5-bromo-3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is IKVYJUZRSFASRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2/c1-8-4-10(15)7-16-13(8)17-11-2-3-12(17)6-9(14)5-11/h4,7,9,11-12H,2-3,5-6H2,1H3.
What are the key properties of 3-bromo-8-(5-bromo-3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane?
3-bromo-8-(5-bromo-3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 360.09 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-(5-bromo-3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 80666629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).