1-bromobut-2-yne

C4H5Br — CID 2756862

IUPAC1-bromobut-2-yne
SMILESCC#CCBr
InChIInChI=1S/C4H5Br/c1-2-3-4-5/h4H2,1H3
InChIKeyLNNXOEHOXSYWLD-UHFFFAOYSA-N
MW132.99 g/mol
LogP1.40
Rot. Bonds

About 1-bromobut-2-yne

1-bromobut-2-yne (PubChem CID 2756862) has the molecular formula C4H5Br and a molecular weight of 132.99 g/mol. Its IUPAC name is 1-bromobut-2-yne.

Molecular Properties

Compound Name1-bromobut-2-yne
PubChem CID2756862
Molecular FormulaC4H5Br
Molecular Weight132.99 g/mol
Exact Mass131.96
IUPAC Name1-bromobut-2-yne
SMILESCC#CCBr
InChIInChI=1S/C4H5Br/c1-2-3-4-5/h4H2,1H3
InChIKeyLNNXOEHOXSYWLD-UHFFFAOYSA-N
XLogP1.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.99
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromobut-2-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromobut-2-yne?
The IUPAC name of 1-bromobut-2-yne (CID 2756862) is 1-bromobut-2-yne.
What is the SMILES notation for 1-bromobut-2-yne?
The canonical SMILES for 1-bromobut-2-yne is CC#CCBr.
What is the InChIKey of 1-bromobut-2-yne?
The InChIKey is LNNXOEHOXSYWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Br/c1-2-3-4-5/h4H2,1H3.
What are the key properties of 1-bromobut-2-yne?
1-bromobut-2-yne has a molecular weight of 132.99 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromobut-2-yne is sourced from PubChem (CID 2756862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).