3-(3-bromophenyl)oxane

C11H13BrO — CID 66521400

IUPAC3-(3-bromophenyl)oxane
SMILESBrc1cccc(C2CCCOC2)c1
InChIInChI=1S/C11H13BrO/c12-11-5-1-3-9(7-11)10-4-2-6-13-8-10/h1,3,5,7,10H,2,4,6,8H2
InChIKeyMSBRJBBFRPFUAY-UHFFFAOYSA-N
MW241.13 g/mol
LogP3.34
Rot. Bonds1

About 3-(3-bromophenyl)oxane

3-(3-bromophenyl)oxane (PubChem CID 66521400) has the molecular formula C11H13BrO and a molecular weight of 241.13 g/mol. Its IUPAC name is 3-(3-bromophenyl)oxane.

Molecular Properties

Compound Name3-(3-bromophenyl)oxane
PubChem CID66521400
Molecular FormulaC11H13BrO
Molecular Weight241.13 g/mol
Exact Mass240.01
IUPAC Name3-(3-bromophenyl)oxane
SMILESBrc1cccc(C2CCCOC2)c1
InChIInChI=1S/C11H13BrO/c12-11-5-1-3-9(7-11)10-4-2-6-13-8-10/h1,3,5,7,10H,2,4,6,8H2
InChIKeyMSBRJBBFRPFUAY-UHFFFAOYSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-(3-bromophenyl)oxane 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 3-(3-bromophenyl)oxane?
The IUPAC name of 3-(3-bromophenyl)oxane (CID 66521400) is 3-(3-bromophenyl)oxane.
What is the SMILES notation for 3-(3-bromophenyl)oxane?
The canonical SMILES for 3-(3-bromophenyl)oxane is Brc1cccc(C2CCCOC2)c1.
What is the InChIKey of 3-(3-bromophenyl)oxane?
The InChIKey is MSBRJBBFRPFUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO/c12-11-5-1-3-9(7-11)10-4-2-6-13-8-10/h1,3,5,7,10H,2,4,6,8H2.
What are the key properties of 3-(3-bromophenyl)oxane?
3-(3-bromophenyl)oxane has a molecular weight of 241.13 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)oxane is sourced from PubChem (CID 66521400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).