9-bromo-3-azaspiro[5.5]undecane

C₁₀H₁₈BrN — CID 177171896

About 9-bromo-3-azaspiro[5.5]undecane

9-bromo-3-azaspiro[5.5]undecane (PubChem CID 177171896) has the molecular formula C₁₀H₁₈BrN and a molecular weight of 232.16 g/mol. Its IUPAC name is 9-bromo-3-azaspiro[5.5]undecane.

Molecular Properties

• Compound Name: 9-bromo-3-azaspiro[5.5]undecane
• PubChem CID: 177171896
• Molecular Formula: C₁₀H₁₈BrN
• Molecular Weight: 232.16 g/mol
• Exact Mass: 231.06
• IUPAC Name: 9-bromo-3-azaspiro[5.5]undecane
• SMILES: BrC1CCC2(CCNCC2)CC1
• InChI: InChI=1S/C10H18BrN/c11-9-1-3-10(4-2-9)5-7-12-8-6-10/h9,12H,1-8H2
• InChIKey: OISMQUKNVLRJJK-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	232.16
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-bromo-3-azaspiro[5.5]undecane?

The IUPAC name of 9-bromo-3-azaspiro[5.5]undecane (CID 177171896) is 9-bromo-3-azaspiro[5.5]undecane.

What is the SMILES notation for 9-bromo-3-azaspiro[5.5]undecane?

The canonical SMILES for 9-bromo-3-azaspiro[5.5]undecane is BrC1CCC2(CCNCC2)CC1.

What is the InChIKey of 9-bromo-3-azaspiro[5.5]undecane?

The InChIKey is OISMQUKNVLRJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrN/c11-9-1-3-10(4-2-9)5-7-12-8-6-10/h9,12H,1-8H2.

What are the key properties of 9-bromo-3-azaspiro[5.5]undecane?

9-bromo-3-azaspiro[5.5]undecane has a molecular weight of 232.16 g/mol, XLogP of 2.69, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-3-azaspiro[5.5]undecane is sourced from PubChem (CID 177171896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177171896 — identifiers, structure, computed properties (public domain)

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