2-bromo-3-chlorobuta-1,3-diene

C4H4BrCl — CID 12636267

IUPAC2-bromo-3-chlorobuta-1,3-diene
SMILESC=C(Cl)C(=C)Br
InChIInChI=1S/C4H4BrCl/c1-3(5)4(2)6/h1-2H2
InChIKeyIVBPWRJIKBNGEP-UHFFFAOYSA-N
MW167.43 g/mol
LogP2.65
Rot. Bonds1

About 2-bromo-3-chlorobuta-1,3-diene

2-bromo-3-chlorobuta-1,3-diene (PubChem CID 12636267) has the molecular formula C4H4BrCl and a molecular weight of 167.43 g/mol. Its IUPAC name is 2-bromo-3-chlorobuta-1,3-diene.

Molecular Properties

Compound Name2-bromo-3-chlorobuta-1,3-diene
PubChem CID12636267
Molecular FormulaC4H4BrCl
Molecular Weight167.43 g/mol
Exact Mass165.92
IUPAC Name2-bromo-3-chlorobuta-1,3-diene
SMILESC=C(Cl)C(=C)Br
InChIInChI=1S/C4H4BrCl/c1-3(5)4(2)6/h1-2H2
InChIKeyIVBPWRJIKBNGEP-UHFFFAOYSA-N
XLogP2.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chlorobuta-1,3-diene?
The IUPAC name of 2-bromo-3-chlorobuta-1,3-diene (CID 12636267) is 2-bromo-3-chlorobuta-1,3-diene.
What is the SMILES notation for 2-bromo-3-chlorobuta-1,3-diene?
The canonical SMILES for 2-bromo-3-chlorobuta-1,3-diene is C=C(Cl)C(=C)Br.
What is the InChIKey of 2-bromo-3-chlorobuta-1,3-diene?
The InChIKey is IVBPWRJIKBNGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrCl/c1-3(5)4(2)6/h1-2H2.
What are the key properties of 2-bromo-3-chlorobuta-1,3-diene?
2-bromo-3-chlorobuta-1,3-diene has a molecular weight of 167.43 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chlorobuta-1,3-diene is sourced from PubChem (CID 12636267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).