but-2-enyl 2-bromoacetate

C6H9BrO2 — CID 54560685

IUPACbut-2-enyl 2-bromoacetate
SMILESCC=CCOC(=O)CBr
InChIInChI=1S/C6H9BrO2/c1-2-3-4-9-6(8)5-7/h2-3H,4-5H2,1H3
InChIKeyZQICUYMRUVINIE-UHFFFAOYSA-N
MW193.04 g/mol
LogP1.50
Rot. Bonds3

About but-2-enyl 2-bromoacetate

but-2-enyl 2-bromoacetate (PubChem CID 54560685) has the molecular formula C6H9BrO2 and a molecular weight of 193.04 g/mol. Its IUPAC name is but-2-enyl 2-bromoacetate.

Molecular Properties

Compound Namebut-2-enyl 2-bromoacetate
PubChem CID54560685
Molecular FormulaC6H9BrO2
Molecular Weight193.04 g/mol
Exact Mass191.98
IUPAC Namebut-2-enyl 2-bromoacetate
SMILESCC=CCOC(=O)CBr
InChIInChI=1S/C6H9BrO2/c1-2-3-4-9-6(8)5-7/h2-3H,4-5H2,1H3
InChIKeyZQICUYMRUVINIE-UHFFFAOYSA-N
XLogP1.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.04
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze but-2-enyl 2-bromoacetate 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 but-2-enyl 2-bromoacetate?
The IUPAC name of but-2-enyl 2-bromoacetate (CID 54560685) is but-2-enyl 2-bromoacetate.
What is the SMILES notation for but-2-enyl 2-bromoacetate?
The canonical SMILES for but-2-enyl 2-bromoacetate is CC=CCOC(=O)CBr.
What is the InChIKey of but-2-enyl 2-bromoacetate?
The InChIKey is ZQICUYMRUVINIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO2/c1-2-3-4-9-6(8)5-7/h2-3H,4-5H2,1H3.
What are the key properties of but-2-enyl 2-bromoacetate?
but-2-enyl 2-bromoacetate has a molecular weight of 193.04 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl 2-bromoacetate is sourced from PubChem (CID 54560685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).