3-bromo-9-azabicyclo[3.3.1]nonane

C8H14BrN — CID 171936273

IUPAC3-bromo-9-azabicyclo[3.3.1]nonane
SMILESBrC1CC2CCCC(C1)N2
InChIInChI=1S/C8H14BrN/c9-6-4-7-2-1-3-8(5-6)10-7/h6-8,10H,1-5H2
InChIKeyHVYRVCVRIMKWDU-UHFFFAOYSA-N
MW204.11 g/mol
LogP2.05
Rot. Bonds

About 3-bromo-9-azabicyclo[3.3.1]nonane

3-bromo-9-azabicyclo[3.3.1]nonane (PubChem CID 171936273) has the molecular formula C8H14BrN and a molecular weight of 204.11 g/mol. Its IUPAC name is 3-bromo-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-bromo-9-azabicyclo[3.3.1]nonane
PubChem CID171936273
Molecular FormulaC8H14BrN
Molecular Weight204.11 g/mol
Exact Mass203.03
IUPAC Name3-bromo-9-azabicyclo[3.3.1]nonane
SMILESBrC1CC2CCCC(C1)N2
InChIInChI=1S/C8H14BrN/c9-6-4-7-2-1-3-8(5-6)10-7/h6-8,10H,1-5H2
InChIKeyHVYRVCVRIMKWDU-UHFFFAOYSA-N
XLogP2.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.11
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 3-bromo-9-azabicyclo[3.3.1]nonane (CID 171936273) is 3-bromo-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-bromo-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 3-bromo-9-azabicyclo[3.3.1]nonane is BrC1CC2CCCC(C1)N2.
What is the InChIKey of 3-bromo-9-azabicyclo[3.3.1]nonane?
The InChIKey is HVYRVCVRIMKWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN/c9-6-4-7-2-1-3-8(5-6)10-7/h6-8,10H,1-5H2.
What are the key properties of 3-bromo-9-azabicyclo[3.3.1]nonane?
3-bromo-9-azabicyclo[3.3.1]nonane has a molecular weight of 204.11 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 171936273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).