4-bromo-4,4-dichlorobut-1-ene

C4H5BrCl2 — CID 12634201

IUPAC4-bromo-4,4-dichlorobut-1-ene
SMILESC=CCC(Cl)(Cl)Br
InChIInChI=1S/C4H5BrCl2/c1-2-3-4(5,6)7/h2H,1,3H2
InChIKeyOKTPHELYQNTNSS-UHFFFAOYSA-N
MW203.89 g/mol
LogP3.09
Rot. Bonds2

About 4-bromo-4,4-dichlorobut-1-ene

4-bromo-4,4-dichlorobut-1-ene (PubChem CID 12634201) has the molecular formula C4H5BrCl2 and a molecular weight of 203.89 g/mol. Its IUPAC name is 4-bromo-4,4-dichlorobut-1-ene.

Molecular Properties

Compound Name4-bromo-4,4-dichlorobut-1-ene
PubChem CID12634201
Molecular FormulaC4H5BrCl2
Molecular Weight203.89 g/mol
Exact Mass201.90
IUPAC Name4-bromo-4,4-dichlorobut-1-ene
SMILESC=CCC(Cl)(Cl)Br
InChIInChI=1S/C4H5BrCl2/c1-2-3-4(5,6)7/h2H,1,3H2
InChIKeyOKTPHELYQNTNSS-UHFFFAOYSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.89
LogP ≤ 53.09
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-bromo-4,4-dichlorobut-1-ene?
The IUPAC name of 4-bromo-4,4-dichlorobut-1-ene (CID 12634201) is 4-bromo-4,4-dichlorobut-1-ene.
What is the SMILES notation for 4-bromo-4,4-dichlorobut-1-ene?
The canonical SMILES for 4-bromo-4,4-dichlorobut-1-ene is C=CCC(Cl)(Cl)Br.
What is the InChIKey of 4-bromo-4,4-dichlorobut-1-ene?
The InChIKey is OKTPHELYQNTNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrCl2/c1-2-3-4(5,6)7/h2H,1,3H2.
What are the key properties of 4-bromo-4,4-dichlorobut-1-ene?
4-bromo-4,4-dichlorobut-1-ene has a molecular weight of 203.89 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4,4-dichlorobut-1-ene is sourced from PubChem (CID 12634201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).