2-bromoethyl prop-2-ynoate

C5H5BrO2 — CID 13117531

IUPAC2-bromoethyl prop-2-ynoate
SMILESC#CC(=O)OCCBr
InChIInChI=1S/C5H5BrO2/c1-2-5(7)8-4-3-6/h1H,3-4H2
InChIKeyXBUFKQZGCMYFGZ-UHFFFAOYSA-N
MW177.00 g/mol
LogP0.56
Rot. Bonds2

About 2-bromoethyl prop-2-ynoate

2-bromoethyl prop-2-ynoate (PubChem CID 13117531) has the molecular formula C5H5BrO2 and a molecular weight of 177.00 g/mol. Its IUPAC name is 2-bromoethyl prop-2-ynoate.

Molecular Properties

Compound Name2-bromoethyl prop-2-ynoate
PubChem CID13117531
Molecular FormulaC5H5BrO2
Molecular Weight177.00 g/mol
Exact Mass175.95
IUPAC Name2-bromoethyl prop-2-ynoate
SMILESC#CC(=O)OCCBr
InChIInChI=1S/C5H5BrO2/c1-2-5(7)8-4-3-6/h1H,3-4H2
InChIKeyXBUFKQZGCMYFGZ-UHFFFAOYSA-N
XLogP0.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.00
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-(2-prop-2-ynoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-ynoate
CID 132554863
6-prop-2-ynoyloxyhexyl prop-2-ynoate
CID 26794654
2-[2-[2-[2-[2-(2-prop-2-ynoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-ynoate
CID 3761786
2-cyclopentylethyl prop-2-ynoate
CID 154203049
4-prop-2-ynoyloxybutanoic acid
CID 138460140
ethyl prop-2-ynoate
CID 12182
iodomethyl prop-2-ynoate
CID 89038974
[(3S)-3-methylpentyl] prop-2-ynoate
CID 101053200
8-[hydroxy(8-prop-2-ynoyloxyoctoxy)phosphoryl]oxyoctyl prop-2-ynoate
CID 139925150
(2,2-dimethyl-3-prop-2-ynoyloxypropyl) prop-2-ynoate
CID 10976681
[(4S)-4-methylhexyl] prop-2-ynoate
CID 101018981
3-[methyl-bis(trimethylsilyloxy)silyl]propyl prop-2-ynoate
CID 58210252

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl prop-2-ynoate?
The IUPAC name of 2-bromoethyl prop-2-ynoate (CID 13117531) is 2-bromoethyl prop-2-ynoate.
What is the SMILES notation for 2-bromoethyl prop-2-ynoate?
The canonical SMILES for 2-bromoethyl prop-2-ynoate is C#CC(=O)OCCBr.
What is the InChIKey of 2-bromoethyl prop-2-ynoate?
The InChIKey is XBUFKQZGCMYFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrO2/c1-2-5(7)8-4-3-6/h1H,3-4H2.
What are the key properties of 2-bromoethyl prop-2-ynoate?
2-bromoethyl prop-2-ynoate has a molecular weight of 177.00 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl prop-2-ynoate is sourced from PubChem (CID 13117531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).