4-bromobut-3-ynyl formate

C5H5BrO2 — CID 54203629

IUPAC4-bromobut-3-ynyl formate
SMILESO=COCCC#CBr
InChIInChI=1S/C5H5BrO2/c6-3-1-2-4-8-5-7/h5H,2,4H2
InChIKeyJHZCVYDLLSZEKF-UHFFFAOYSA-N
MW177.00 g/mol
LogP0.91
Rot. Bonds3

About 4-bromobut-3-ynyl formate

4-bromobut-3-ynyl formate (PubChem CID 54203629) has the molecular formula C5H5BrO2 and a molecular weight of 177.00 g/mol. Its IUPAC name is 4-bromobut-3-ynyl formate.

Molecular Properties

Compound Name4-bromobut-3-ynyl formate
PubChem CID54203629
Molecular FormulaC5H5BrO2
Molecular Weight177.00 g/mol
Exact Mass175.95
IUPAC Name4-bromobut-3-ynyl formate
SMILESO=COCCC#CBr
InChIInChI=1S/C5H5BrO2/c6-3-1-2-4-8-5-7/h5H,2,4H2
InChIKeyJHZCVYDLLSZEKF-UHFFFAOYSA-N
XLogP0.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromobut-3-ynyl formate?
The IUPAC name of 4-bromobut-3-ynyl formate (CID 54203629) is 4-bromobut-3-ynyl formate.
What is the SMILES notation for 4-bromobut-3-ynyl formate?
The canonical SMILES for 4-bromobut-3-ynyl formate is O=COCCC#CBr.
What is the InChIKey of 4-bromobut-3-ynyl formate?
The InChIKey is JHZCVYDLLSZEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrO2/c6-3-1-2-4-8-5-7/h5H,2,4H2.
What are the key properties of 4-bromobut-3-ynyl formate?
4-bromobut-3-ynyl formate has a molecular weight of 177.00 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobut-3-ynyl formate is sourced from PubChem (CID 54203629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).