3-bromo-3,8-diazabicyclo[3.2.1]octane

C6H11BrN2 — CID 89020719

IUPAC3-bromo-3,8-diazabicyclo[3.2.1]octane
SMILESBrN1CC2CCC(C1)N2
InChIInChI=1S/C6H11BrN2/c7-9-3-5-1-2-6(4-9)8-5/h5-6,8H,1-4H2
InChIKeyDBHWFYGEJVSDDK-UHFFFAOYSA-N
MW191.07 g/mol
LogP0.73
Rot. Bonds

About 3-bromo-3,8-diazabicyclo[3.2.1]octane

3-bromo-3,8-diazabicyclo[3.2.1]octane (PubChem CID 89020719) has the molecular formula C6H11BrN2 and a molecular weight of 191.07 g/mol. Its IUPAC name is 3-bromo-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-bromo-3,8-diazabicyclo[3.2.1]octane
PubChem CID89020719
Molecular FormulaC6H11BrN2
Molecular Weight191.07 g/mol
Exact Mass190.01
IUPAC Name3-bromo-3,8-diazabicyclo[3.2.1]octane
SMILESBrN1CC2CCC(C1)N2
InChIInChI=1S/C6H11BrN2/c7-9-3-5-1-2-6(4-9)8-5/h5-6,8H,1-4H2
InChIKeyDBHWFYGEJVSDDK-UHFFFAOYSA-N
XLogP0.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.07
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-bromo-3,8-diazabicyclo[3.2.1]octane (CID 89020719) is 3-bromo-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-bromo-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-bromo-3,8-diazabicyclo[3.2.1]octane is BrN1CC2CCC(C1)N2.
What is the InChIKey of 3-bromo-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is DBHWFYGEJVSDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrN2/c7-9-3-5-1-2-6(4-9)8-5/h5-6,8H,1-4H2.
What are the key properties of 3-bromo-3,8-diazabicyclo[3.2.1]octane?
3-bromo-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 191.07 g/mol, XLogP of 0.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 89020719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).