4-(bromomethyl)-1-phenyl-2-oxabicyclo[2.1.1]hexane

C12H13BrO — CID 167727643

IUPAC4-(bromomethyl)-1-phenyl-2-oxabicyclo[2.1.1]hexane
SMILESBrCC12COC(c3ccccc3)(C1)C2
InChIInChI=1S/C12H13BrO/c13-8-11-6-12(7-11,14-9-11)10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyWNOBHYJRPZNFPP-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.09
Rot. Bonds2

About 4-(bromomethyl)-1-phenyl-2-oxabicyclo[2.1.1]hexane

4-(bromomethyl)-1-phenyl-2-oxabicyclo[2.1.1]hexane (PubChem CID 167727643) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is 4-(bromomethyl)-1-phenyl-2-oxabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name4-(bromomethyl)-1-phenyl-2-oxabicyclo[2.1.1]hexane
PubChem CID167727643
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name4-(bromomethyl)-1-phenyl-2-oxabicyclo[2.1.1]hexane
SMILESBrCC12COC(c3ccccc3)(C1)C2
InChIInChI=1S/C12H13BrO/c13-8-11-6-12(7-11,14-9-11)10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyWNOBHYJRPZNFPP-UHFFFAOYSA-N
XLogP3.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-1-phenyl-2-oxabicyclo[2.1.1]hexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-phenyl-2-oxabicyclo[2.1.1]hexane?
The IUPAC name of 4-(bromomethyl)-1-phenyl-2-oxabicyclo[2.1.1]hexane (CID 167727643) is 4-(bromomethyl)-1-phenyl-2-oxabicyclo[2.1.1]hexane.
What is the SMILES notation for 4-(bromomethyl)-1-phenyl-2-oxabicyclo[2.1.1]hexane?
The canonical SMILES for 4-(bromomethyl)-1-phenyl-2-oxabicyclo[2.1.1]hexane is BrCC12COC(c3ccccc3)(C1)C2.
What is the InChIKey of 4-(bromomethyl)-1-phenyl-2-oxabicyclo[2.1.1]hexane?
The InChIKey is WNOBHYJRPZNFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO/c13-8-11-6-12(7-11,14-9-11)10-4-2-1-3-5-10/h1-5H,6-9H2.
What are the key properties of 4-(bromomethyl)-1-phenyl-2-oxabicyclo[2.1.1]hexane?
4-(bromomethyl)-1-phenyl-2-oxabicyclo[2.1.1]hexane has a molecular weight of 253.14 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-phenyl-2-oxabicyclo[2.1.1]hexane is sourced from PubChem (CID 167727643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).