1,3-dibromobicyclo[1.1.1]pentane

C5H6Br2 — CID 12820284

IUPAC1,3-dibromobicyclo[1.1.1]pentane
SMILESBrC12CC(Br)(C1)C2
InChIInChI=1S/C5H6Br2/c6-4-1-5(7,2-4)3-4/h1-3H2
InChIKeyBSHLUOAVMJBIHU-UHFFFAOYSA-N
MW225.91 g/mol
LogP2.45
Rot. Bonds

About 1,3-dibromobicyclo[1.1.1]pentane

1,3-dibromobicyclo[1.1.1]pentane (PubChem CID 12820284) has the molecular formula C5H6Br2 and a molecular weight of 225.91 g/mol. Its IUPAC name is 1,3-dibromobicyclo[1.1.1]pentane.

Molecular Properties

Compound Name1,3-dibromobicyclo[1.1.1]pentane
PubChem CID12820284
Molecular FormulaC5H6Br2
Molecular Weight225.91 g/mol
Exact Mass223.88
IUPAC Name1,3-dibromobicyclo[1.1.1]pentane
SMILESBrC12CC(Br)(C1)C2
InChIInChI=1S/C5H6Br2/c6-4-1-5(7,2-4)3-4/h1-3H2
InChIKeyBSHLUOAVMJBIHU-UHFFFAOYSA-N
XLogP2.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.91
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromobicyclo[1.1.1]pentane?
The IUPAC name of 1,3-dibromobicyclo[1.1.1]pentane (CID 12820284) is 1,3-dibromobicyclo[1.1.1]pentane.
What is the SMILES notation for 1,3-dibromobicyclo[1.1.1]pentane?
The canonical SMILES for 1,3-dibromobicyclo[1.1.1]pentane is BrC12CC(Br)(C1)C2.
What is the InChIKey of 1,3-dibromobicyclo[1.1.1]pentane?
The InChIKey is BSHLUOAVMJBIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Br2/c6-4-1-5(7,2-4)3-4/h1-3H2.
What are the key properties of 1,3-dibromobicyclo[1.1.1]pentane?
1,3-dibromobicyclo[1.1.1]pentane has a molecular weight of 225.91 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromobicyclo[1.1.1]pentane is sourced from PubChem (CID 12820284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).