4-bromobut-1-ene

C4H7Br — CID 21241

IUPAC4-bromobut-1-ene
SMILESC=CCCBr
InChIInChI=1S/C4H7Br/c1-2-3-4-5/h2H,1,3-4H2
InChIKeyDMAYBPBPEUFIHJ-UHFFFAOYSA-N
MW135.00 g/mol
LogP1.96
Rot. Bonds2

About 4-bromobut-1-ene

4-bromobut-1-ene (PubChem CID 21241) has the molecular formula C4H7Br and a molecular weight of 135.00 g/mol. Its IUPAC name is 4-bromobut-1-ene.

Molecular Properties

Compound Name4-bromobut-1-ene
PubChem CID21241
Molecular FormulaC4H7Br
Molecular Weight135.00 g/mol
Exact Mass133.97
IUPAC Name4-bromobut-1-ene
SMILESC=CCCBr
InChIInChI=1S/C4H7Br/c1-2-3-4-5/h2H,1,3-4H2
InChIKeyDMAYBPBPEUFIHJ-UHFFFAOYSA-N
XLogP1.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.00
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromobut-1-ene?
The IUPAC name of 4-bromobut-1-ene (CID 21241) is 4-bromobut-1-ene.
What is the SMILES notation for 4-bromobut-1-ene?
The canonical SMILES for 4-bromobut-1-ene is C=CCCBr.
What is the InChIKey of 4-bromobut-1-ene?
The InChIKey is DMAYBPBPEUFIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Br/c1-2-3-4-5/h2H,1,3-4H2.
What are the key properties of 4-bromobut-1-ene?
4-bromobut-1-ene has a molecular weight of 135.00 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobut-1-ene is sourced from PubChem (CID 21241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).