9-(5-bromopentyl)-9-borabicyclo[3.3.1]nonane

C13H24BBr — CID 11173283

IUPAC9-(5-bromopentyl)-9-borabicyclo[3.3.1]nonane
SMILESBrCCCCCB1C2CCCC1CCC2
InChIInChI=1S/C13H24BBr/c15-11-3-1-2-10-14-12-6-4-7-13(14)9-5-8-12/h12-13H,1-11H2
InChIKeyHCSPVKFYQBMXJJ-UHFFFAOYSA-N
MW271.05 g/mol
LogP5.15
Rot. Bonds5

About 9-(5-bromopentyl)-9-borabicyclo[3.3.1]nonane

9-(5-bromopentyl)-9-borabicyclo[3.3.1]nonane (PubChem CID 11173283) has the molecular formula C13H24BBr and a molecular weight of 271.05 g/mol. Its IUPAC name is 9-(5-bromopentyl)-9-borabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-(5-bromopentyl)-9-borabicyclo[3.3.1]nonane
PubChem CID11173283
Molecular FormulaC13H24BBr
Molecular Weight271.05 g/mol
Exact Mass270.12
IUPAC Name9-(5-bromopentyl)-9-borabicyclo[3.3.1]nonane
SMILESBrCCCCCB1C2CCCC1CCC2
InChIInChI=1S/C13H24BBr/c15-11-3-1-2-10-14-12-6-4-7-13(14)9-5-8-12/h12-13H,1-11H2
InChIKeyHCSPVKFYQBMXJJ-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.05
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(5-bromopentyl)-9-borabicyclo[3.3.1]nonane?
The IUPAC name of 9-(5-bromopentyl)-9-borabicyclo[3.3.1]nonane (CID 11173283) is 9-(5-bromopentyl)-9-borabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-(5-bromopentyl)-9-borabicyclo[3.3.1]nonane?
The canonical SMILES for 9-(5-bromopentyl)-9-borabicyclo[3.3.1]nonane is BrCCCCCB1C2CCCC1CCC2.
What is the InChIKey of 9-(5-bromopentyl)-9-borabicyclo[3.3.1]nonane?
The InChIKey is HCSPVKFYQBMXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BBr/c15-11-3-1-2-10-14-12-6-4-7-13(14)9-5-8-12/h12-13H,1-11H2.
What are the key properties of 9-(5-bromopentyl)-9-borabicyclo[3.3.1]nonane?
9-(5-bromopentyl)-9-borabicyclo[3.3.1]nonane has a molecular weight of 271.05 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-bromopentyl)-9-borabicyclo[3.3.1]nonane is sourced from PubChem (CID 11173283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).