1,4-dibromobutane

C4H8Br2 — CID 8056

IUPAC1,4-dibromobutane
SMILESBrCCCCBr
InChIInChI=1S/C4H8Br2/c5-3-1-2-4-6/h1-4H2
InChIKeyULTHEAFYOOPTTB-UHFFFAOYSA-N
MW215.92 g/mol
LogP2.56
Rot. Bonds3

About 1,4-dibromobutane

1,4-dibromobutane (PubChem CID 8056) has the molecular formula C4H8Br2 and a molecular weight of 215.92 g/mol. Its IUPAC name is 1,4-dibromobutane.

Molecular Properties

Compound Name1,4-dibromobutane
PubChem CID8056
Molecular FormulaC4H8Br2
Molecular Weight215.92 g/mol
Exact Mass213.90
IUPAC Name1,4-dibromobutane
SMILESBrCCCCBr
InChIInChI=1S/C4H8Br2/c5-3-1-2-4-6/h1-4H2
InChIKeyULTHEAFYOOPTTB-UHFFFAOYSA-N
XLogP2.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.92
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dibromobutane?
The IUPAC name of 1,4-dibromobutane (CID 8056) is 1,4-dibromobutane.
What is the SMILES notation for 1,4-dibromobutane?
The canonical SMILES for 1,4-dibromobutane is BrCCCCBr.
What is the InChIKey of 1,4-dibromobutane?
The InChIKey is ULTHEAFYOOPTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Br2/c5-3-1-2-4-6/h1-4H2.
What are the key properties of 1,4-dibromobutane?
1,4-dibromobutane has a molecular weight of 215.92 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromobutane is sourced from PubChem (CID 8056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).