4-bromobicyclo[2.2.2]octane-1-carboxylic acid

C9H13BrO2 — CID 4318385

IUPAC4-bromobicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(Br)(CC1)CC2
InChIInChI=1S/C9H13BrO2/c10-9-4-1-8(2-5-9,3-6-9)7(11)12/h1-6H2,(H,11,12)
InChIKeyYGDOVZNMGWJAGR-UHFFFAOYSA-N
MW233.10 g/mol
LogP2.56
Rot. Bonds1

About 4-bromobicyclo[2.2.2]octane-1-carboxylic acid

4-bromobicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 4318385) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is 4-bromobicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-bromobicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID4318385
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Name4-bromobicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(Br)(CC1)CC2
InChIInChI=1S/C9H13BrO2/c10-9-4-1-8(2-5-9,3-6-9)7(11)12/h1-6H2,(H,11,12)
InChIKeyYGDOVZNMGWJAGR-UHFFFAOYSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromobicyclo[2.2.2]octane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromobicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-bromobicyclo[2.2.2]octane-1-carboxylic acid (CID 4318385) is 4-bromobicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-bromobicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-bromobicyclo[2.2.2]octane-1-carboxylic acid is O=C(O)C12CCC(Br)(CC1)CC2.
What is the InChIKey of 4-bromobicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is YGDOVZNMGWJAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO2/c10-9-4-1-8(2-5-9,3-6-9)7(11)12/h1-6H2,(H,11,12).
What are the key properties of 4-bromobicyclo[2.2.2]octane-1-carboxylic acid?
4-bromobicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 233.10 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 4318385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).