(1R,5S)-3-bromobicyclo[3.2.1]octa-2,6-diene

C8H9Br — CID 98043634

IUPAC(1R,5S)-3-bromobicyclo[3.2.1]octa-2,6-diene
SMILESBrC1=C[C@H]2C=C[C@H](C1)C2
InChIInChI=1S/C8H9Br/c9-8-4-6-1-2-7(3-6)5-8/h1-2,4,6-7H,3,5H2/t6-,7-/m0/s1
InChIKeyXZYBMUGLFQCKOK-BQBZGAKWSA-N
MW185.06 g/mol
LogP2.86
Rot. Bonds

About (1R,5S)-3-bromobicyclo[3.2.1]octa-2,6-diene

(1R,5S)-3-bromobicyclo[3.2.1]octa-2,6-diene (PubChem CID 98043634) has the molecular formula C8H9Br and a molecular weight of 185.06 g/mol. Its IUPAC name is (1R,5S)-3-bromobicyclo[3.2.1]octa-2,6-diene.

Molecular Properties

Compound Name(1R,5S)-3-bromobicyclo[3.2.1]octa-2,6-diene
PubChem CID98043634
Molecular FormulaC8H9Br
Molecular Weight185.06 g/mol
Exact Mass183.99
IUPAC Name(1R,5S)-3-bromobicyclo[3.2.1]octa-2,6-diene
SMILESBrC1=C[C@H]2C=C[C@H](C1)C2
InChIInChI=1S/C8H9Br/c9-8-4-6-1-2-7(3-6)5-8/h1-2,4,6-7H,3,5H2/t6-,7-/m0/s1
InChIKeyXZYBMUGLFQCKOK-BQBZGAKWSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.06
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-bromobicyclo[3.2.1]octa-2,6-diene?
The IUPAC name of (1R,5S)-3-bromobicyclo[3.2.1]octa-2,6-diene (CID 98043634) is (1R,5S)-3-bromobicyclo[3.2.1]octa-2,6-diene.
What is the SMILES notation for (1R,5S)-3-bromobicyclo[3.2.1]octa-2,6-diene?
The canonical SMILES for (1R,5S)-3-bromobicyclo[3.2.1]octa-2,6-diene is BrC1=C[C@H]2C=C[C@H](C1)C2.
What is the InChIKey of (1R,5S)-3-bromobicyclo[3.2.1]octa-2,6-diene?
The InChIKey is XZYBMUGLFQCKOK-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H9Br/c9-8-4-6-1-2-7(3-6)5-8/h1-2,4,6-7H,3,5H2/t6-,7-/m0/s1.
What are the key properties of (1R,5S)-3-bromobicyclo[3.2.1]octa-2,6-diene?
(1R,5S)-3-bromobicyclo[3.2.1]octa-2,6-diene has a molecular weight of 185.06 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-bromobicyclo[3.2.1]octa-2,6-diene is sourced from PubChem (CID 98043634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).