ethyl 3-bromoprop-2-ynoate

C5H5BrO2 — CID 11095178

IUPACethyl 3-bromoprop-2-ynoate
SMILESCCOC(=O)C#CBr
InChIInChI=1S/C5H5BrO2/c1-2-8-5(7)3-4-6/h2H2,1H3
InChIKeyDCZXXLMBYWALCP-UHFFFAOYSA-N
MW177.00 g/mol
LogP0.91
Rot. Bonds1

About ethyl 3-bromoprop-2-ynoate

ethyl 3-bromoprop-2-ynoate (PubChem CID 11095178) has the molecular formula C5H5BrO2 and a molecular weight of 177.00 g/mol. Its IUPAC name is ethyl 3-bromoprop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-bromoprop-2-ynoate
PubChem CID11095178
Molecular FormulaC5H5BrO2
Molecular Weight177.00 g/mol
Exact Mass175.95
IUPAC Nameethyl 3-bromoprop-2-ynoate
SMILESCCOC(=O)C#CBr
InChIInChI=1S/C5H5BrO2/c1-2-8-5(7)3-4-6/h2H2,1H3
InChIKeyDCZXXLMBYWALCP-UHFFFAOYSA-N
XLogP0.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.00
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromoprop-2-ynoate?
The IUPAC name of ethyl 3-bromoprop-2-ynoate (CID 11095178) is ethyl 3-bromoprop-2-ynoate.
What is the SMILES notation for ethyl 3-bromoprop-2-ynoate?
The canonical SMILES for ethyl 3-bromoprop-2-ynoate is CCOC(=O)C#CBr.
What is the InChIKey of ethyl 3-bromoprop-2-ynoate?
The InChIKey is DCZXXLMBYWALCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrO2/c1-2-8-5(7)3-4-6/h2H2,1H3.
What are the key properties of ethyl 3-bromoprop-2-ynoate?
ethyl 3-bromoprop-2-ynoate has a molecular weight of 177.00 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromoprop-2-ynoate is sourced from PubChem (CID 11095178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).