2-(3-bromoprop-1-enyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid

C9H11BrO3 — CID 173110800

IUPAC2-(3-bromoprop-1-enyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(O)C1CC2OC2C1C=CCBr
InChIInChI=1S/C9H11BrO3/c10-3-1-2-5-6(9(11)12)4-7-8(5)13-7/h1-2,5-8H,3-4H2,(H,11,12)
InChIKeyRVXUCJGTTNCRBE-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.43
Rot. Bonds3

About 2-(3-bromoprop-1-enyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid

2-(3-bromoprop-1-enyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 173110800) has the molecular formula C9H11BrO3 and a molecular weight of 247.09 g/mol. Its IUPAC name is 2-(3-bromoprop-1-enyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromoprop-1-enyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID173110800
Molecular FormulaC9H11BrO3
Molecular Weight247.09 g/mol
Exact Mass245.99
IUPAC Name2-(3-bromoprop-1-enyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(O)C1CC2OC2C1C=CCBr
InChIInChI=1S/C9H11BrO3/c10-3-1-2-5-6(9(11)12)4-7-8(5)13-7/h1-2,5-8H,3-4H2,(H,11,12)
InChIKeyRVXUCJGTTNCRBE-UHFFFAOYSA-N
XLogP1.43
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(3-bromoprop-1-enyl)-6-oxabicyclo[3.1.0]hexane-3-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 2-(3-bromoprop-1-enyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of 2-(3-bromoprop-1-enyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid (CID 173110800) is 2-(3-bromoprop-1-enyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for 2-(3-bromoprop-1-enyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for 2-(3-bromoprop-1-enyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid is O=C(O)C1CC2OC2C1C=CCBr.
What is the InChIKey of 2-(3-bromoprop-1-enyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is RVXUCJGTTNCRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3/c10-3-1-2-5-6(9(11)12)4-7-8(5)13-7/h1-2,5-8H,3-4H2,(H,11,12).
What are the key properties of 2-(3-bromoprop-1-enyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid?
2-(3-bromoprop-1-enyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 247.09 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoprop-1-enyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 173110800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).