4-[(4-bromophenyl)methoxy]bicyclo[2.2.2]octane-2,6-dione

C15H15BrO3 — CID 46938365

IUPAC4-[(4-bromophenyl)methoxy]bicyclo[2.2.2]octane-2,6-dione
SMILESO=C1CC2(OCc3ccc(Br)cc3)CCC1C(=O)C2
InChIInChI=1S/C15H15BrO3/c16-11-3-1-10(2-4-11)9-19-15-6-5-12(13(17)7-15)14(18)8-15/h1-4,12H,5-9H2
InChIKeyIOGLYDBOGVWCPU-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.05
Rot. Bonds3

About 4-[(4-bromophenyl)methoxy]bicyclo[2.2.2]octane-2,6-dione

4-[(4-bromophenyl)methoxy]bicyclo[2.2.2]octane-2,6-dione (PubChem CID 46938365) has the molecular formula C15H15BrO3 and a molecular weight of 323.19 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methoxy]bicyclo[2.2.2]octane-2,6-dione.

Molecular Properties

Compound Name4-[(4-bromophenyl)methoxy]bicyclo[2.2.2]octane-2,6-dione
PubChem CID46938365
Molecular FormulaC15H15BrO3
Molecular Weight323.19 g/mol
Exact Mass322.02
IUPAC Name4-[(4-bromophenyl)methoxy]bicyclo[2.2.2]octane-2,6-dione
SMILESO=C1CC2(OCc3ccc(Br)cc3)CCC1C(=O)C2
InChIInChI=1S/C15H15BrO3/c16-11-3-1-10(2-4-11)9-19-15-6-5-12(13(17)7-15)14(18)8-15/h1-4,12H,5-9H2
InChIKeyIOGLYDBOGVWCPU-UHFFFAOYSA-N
XLogP3.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methoxy]bicyclo[2.2.2]octane-2,6-dione?
The IUPAC name of 4-[(4-bromophenyl)methoxy]bicyclo[2.2.2]octane-2,6-dione (CID 46938365) is 4-[(4-bromophenyl)methoxy]bicyclo[2.2.2]octane-2,6-dione.
What is the SMILES notation for 4-[(4-bromophenyl)methoxy]bicyclo[2.2.2]octane-2,6-dione?
The canonical SMILES for 4-[(4-bromophenyl)methoxy]bicyclo[2.2.2]octane-2,6-dione is O=C1CC2(OCc3ccc(Br)cc3)CCC1C(=O)C2.
What is the InChIKey of 4-[(4-bromophenyl)methoxy]bicyclo[2.2.2]octane-2,6-dione?
The InChIKey is IOGLYDBOGVWCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO3/c16-11-3-1-10(2-4-11)9-19-15-6-5-12(13(17)7-15)14(18)8-15/h1-4,12H,5-9H2.
What are the key properties of 4-[(4-bromophenyl)methoxy]bicyclo[2.2.2]octane-2,6-dione?
4-[(4-bromophenyl)methoxy]bicyclo[2.2.2]octane-2,6-dione has a molecular weight of 323.19 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methoxy]bicyclo[2.2.2]octane-2,6-dione is sourced from PubChem (CID 46938365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).