3-(4-bromophenoxy)-4,4-dimethyloxolan-2-one

C12H13BrO3 — CID 135306617

IUPAC3-(4-bromophenoxy)-4,4-dimethyloxolan-2-one
SMILESCC1(C)COC(=O)C1Oc1ccc(Br)cc1
InChIInChI=1S/C12H13BrO3/c1-12(2)7-15-11(14)10(12)16-9-5-3-8(13)4-6-9/h3-6,10H,7H2,1-2H3
InChIKeyUWDKHNILPBATML-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.78
Rot. Bonds2

About 3-(4-bromophenoxy)-4,4-dimethyloxolan-2-one

3-(4-bromophenoxy)-4,4-dimethyloxolan-2-one (PubChem CID 135306617) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 3-(4-bromophenoxy)-4,4-dimethyloxolan-2-one.

Molecular Properties

Compound Name3-(4-bromophenoxy)-4,4-dimethyloxolan-2-one
PubChem CID135306617
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name3-(4-bromophenoxy)-4,4-dimethyloxolan-2-one
SMILESCC1(C)COC(=O)C1Oc1ccc(Br)cc1
InChIInChI=1S/C12H13BrO3/c1-12(2)7-15-11(14)10(12)16-9-5-3-8(13)4-6-9/h3-6,10H,7H2,1-2H3
InChIKeyUWDKHNILPBATML-UHFFFAOYSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-bromophenoxy)-4,4-dimethyloxolan-2-one 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-(4-bromophenoxy)-4,4-dimethyloxolan-2-one?
The IUPAC name of 3-(4-bromophenoxy)-4,4-dimethyloxolan-2-one (CID 135306617) is 3-(4-bromophenoxy)-4,4-dimethyloxolan-2-one.
What is the SMILES notation for 3-(4-bromophenoxy)-4,4-dimethyloxolan-2-one?
The canonical SMILES for 3-(4-bromophenoxy)-4,4-dimethyloxolan-2-one is CC1(C)COC(=O)C1Oc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenoxy)-4,4-dimethyloxolan-2-one?
The InChIKey is UWDKHNILPBATML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-12(2)7-15-11(14)10(12)16-9-5-3-8(13)4-6-9/h3-6,10H,7H2,1-2H3.
What are the key properties of 3-(4-bromophenoxy)-4,4-dimethyloxolan-2-one?
3-(4-bromophenoxy)-4,4-dimethyloxolan-2-one has a molecular weight of 285.14 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenoxy)-4,4-dimethyloxolan-2-one is sourced from PubChem (CID 135306617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).