prop-2-enyl 2-bromoacetate

C5H7BrO2 — CID 527610

IUPACprop-2-enyl 2-bromoacetate
SMILESC=CCOC(=O)CBr
InChIInChI=1S/C5H7BrO2/c1-2-3-8-5(7)4-6/h2H,1,3-4H2
InChIKeyMUWVIMJPXKIXJK-UHFFFAOYSA-N
MW179.01 g/mol
LogP1.11
Rot. Bonds3

About prop-2-enyl 2-bromoacetate

prop-2-enyl 2-bromoacetate (PubChem CID 527610) has the molecular formula C5H7BrO2 and a molecular weight of 179.01 g/mol. Its IUPAC name is prop-2-enyl 2-bromoacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-bromoacetate
PubChem CID527610
Molecular FormulaC5H7BrO2
Molecular Weight179.01 g/mol
Exact Mass177.96
IUPAC Nameprop-2-enyl 2-bromoacetate
SMILESC=CCOC(=O)CBr
InChIInChI=1S/C5H7BrO2/c1-2-3-8-5(7)4-6/h2H,1,3-4H2
InChIKeyMUWVIMJPXKIXJK-UHFFFAOYSA-N
XLogP1.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.01
LogP ≤ 51.11
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'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-bromoacetate?
The IUPAC name of prop-2-enyl 2-bromoacetate (CID 527610) is prop-2-enyl 2-bromoacetate.
What is the SMILES notation for prop-2-enyl 2-bromoacetate?
The canonical SMILES for prop-2-enyl 2-bromoacetate is C=CCOC(=O)CBr.
What is the InChIKey of prop-2-enyl 2-bromoacetate?
The InChIKey is MUWVIMJPXKIXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrO2/c1-2-3-8-5(7)4-6/h2H,1,3-4H2.
What are the key properties of prop-2-enyl 2-bromoacetate?
prop-2-enyl 2-bromoacetate has a molecular weight of 179.01 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-bromoacetate is sourced from PubChem (CID 527610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).