9-bromobicyclo[3.3.1]nonane-1,5-diol

C9H15BrO2 — CID 71397615

IUPAC9-bromobicyclo[3.3.1]nonane-1,5-diol
SMILESOC12CCCC(O)(CCC1)C2Br
InChIInChI=1S/C9H15BrO2/c10-7-8(11)3-1-4-9(7,12)6-2-5-8/h7,11-12H,1-6H2
InChIKeyDXGICTUAMSZSER-UHFFFAOYSA-N
MW235.12 g/mol
LogP1.58
Rot. Bonds

About 9-bromobicyclo[3.3.1]nonane-1,5-diol

9-bromobicyclo[3.3.1]nonane-1,5-diol (PubChem CID 71397615) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is 9-bromobicyclo[3.3.1]nonane-1,5-diol.

Molecular Properties

Compound Name9-bromobicyclo[3.3.1]nonane-1,5-diol
PubChem CID71397615
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Name9-bromobicyclo[3.3.1]nonane-1,5-diol
SMILESOC12CCCC(O)(CCC1)C2Br
InChIInChI=1S/C9H15BrO2/c10-7-8(11)3-1-4-9(7,12)6-2-5-8/h7,11-12H,1-6H2
InChIKeyDXGICTUAMSZSER-UHFFFAOYSA-N
XLogP1.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 51.58
H-Bond Donors ≤ 52
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 9-bromobicyclo[3.3.1]nonane-1,5-diol?
The IUPAC name of 9-bromobicyclo[3.3.1]nonane-1,5-diol (CID 71397615) is 9-bromobicyclo[3.3.1]nonane-1,5-diol.
What is the SMILES notation for 9-bromobicyclo[3.3.1]nonane-1,5-diol?
The canonical SMILES for 9-bromobicyclo[3.3.1]nonane-1,5-diol is OC12CCCC(O)(CCC1)C2Br.
What is the InChIKey of 9-bromobicyclo[3.3.1]nonane-1,5-diol?
The InChIKey is DXGICTUAMSZSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO2/c10-7-8(11)3-1-4-9(7,12)6-2-5-8/h7,11-12H,1-6H2.
What are the key properties of 9-bromobicyclo[3.3.1]nonane-1,5-diol?
9-bromobicyclo[3.3.1]nonane-1,5-diol has a molecular weight of 235.12 g/mol, XLogP of 1.58, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromobicyclo[3.3.1]nonane-1,5-diol is sourced from PubChem (CID 71397615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).