2-bromoethyl prop-2-enoate

C5H7BrO2 — CID 20963

IUPAC2-bromoethyl prop-2-enoate
SMILESC=CC(=O)OCCBr
InChIInChI=1S/C5H7BrO2/c1-2-5(7)8-4-3-6/h2H,1,3-4H2
InChIKeyCDZAAIHWZYWBSS-UHFFFAOYSA-N
MW179.01 g/mol
LogP1.11
Rot. Bonds3

About 2-bromoethyl prop-2-enoate

2-bromoethyl prop-2-enoate (PubChem CID 20963) has the molecular formula C5H7BrO2 and a molecular weight of 179.01 g/mol. Its IUPAC name is 2-bromoethyl prop-2-enoate.

Molecular Properties

Compound Name2-bromoethyl prop-2-enoate
PubChem CID20963
Molecular FormulaC5H7BrO2
Molecular Weight179.01 g/mol
Exact Mass177.96
IUPAC Name2-bromoethyl prop-2-enoate
SMILESC=CC(=O)OCCBr
InChIInChI=1S/C5H7BrO2/c1-2-5(7)8-4-3-6/h2H,1,3-4H2
InChIKeyCDZAAIHWZYWBSS-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl prop-2-enoate?
The IUPAC name of 2-bromoethyl prop-2-enoate (CID 20963) is 2-bromoethyl prop-2-enoate.
What is the SMILES notation for 2-bromoethyl prop-2-enoate?
The canonical SMILES for 2-bromoethyl prop-2-enoate is C=CC(=O)OCCBr.
What is the InChIKey of 2-bromoethyl prop-2-enoate?
The InChIKey is CDZAAIHWZYWBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrO2/c1-2-5(7)8-4-3-6/h2H,1,3-4H2.
What are the key properties of 2-bromoethyl prop-2-enoate?
2-bromoethyl prop-2-enoate 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 2-bromoethyl prop-2-enoate is sourced from PubChem (CID 20963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).