1-bromobut-3-yn-2-one

C4H3BrO — CID 86208730

IUPAC1-bromobut-3-yn-2-one
SMILESC#CC(=O)CBr
InChIInChI=1S/C4H3BrO/c1-2-4(6)3-5/h1H,3H2
InChIKeyFHYCMARVUCYRQU-UHFFFAOYSA-N
MW146.97 g/mol
LogP0.58
Rot. Bonds1

About 1-bromobut-3-yn-2-one

1-bromobut-3-yn-2-one (PubChem CID 86208730) has the molecular formula C4H3BrO and a molecular weight of 146.97 g/mol. Its IUPAC name is 1-bromobut-3-yn-2-one.

Molecular Properties

Compound Name1-bromobut-3-yn-2-one
PubChem CID86208730
Molecular FormulaC4H3BrO
Molecular Weight146.97 g/mol
Exact Mass145.94
IUPAC Name1-bromobut-3-yn-2-one
SMILESC#CC(=O)CBr
InChIInChI=1S/C4H3BrO/c1-2-4(6)3-5/h1H,3H2
InChIKeyFHYCMARVUCYRQU-UHFFFAOYSA-N
XLogP0.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.97
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromobut-3-yn-2-one?
The IUPAC name of 1-bromobut-3-yn-2-one (CID 86208730) is 1-bromobut-3-yn-2-one.
What is the SMILES notation for 1-bromobut-3-yn-2-one?
The canonical SMILES for 1-bromobut-3-yn-2-one is C#CC(=O)CBr.
What is the InChIKey of 1-bromobut-3-yn-2-one?
The InChIKey is FHYCMARVUCYRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrO/c1-2-4(6)3-5/h1H,3H2.
What are the key properties of 1-bromobut-3-yn-2-one?
1-bromobut-3-yn-2-one has a molecular weight of 146.97 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromobut-3-yn-2-one is sourced from PubChem (CID 86208730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).