4-bromooxane

C5H9BrO — CID 13349654

IUPAC4-bromooxane
SMILESBrC1CCOCC1
InChIInChI=1S/C5H9BrO/c6-5-1-3-7-4-2-5/h5H,1-4H2
InChIKeyIVBVKTPDEWDNRW-UHFFFAOYSA-N
MW165.03 g/mol
LogP1.56
Rot. Bonds

About 4-bromooxane

4-bromooxane (PubChem CID 13349654) has the molecular formula C5H9BrO and a molecular weight of 165.03 g/mol. Its IUPAC name is 4-bromooxane.

Molecular Properties

Compound Name4-bromooxane
PubChem CID13349654
Molecular FormulaC5H9BrO
Molecular Weight165.03 g/mol
Exact Mass163.98
IUPAC Name4-bromooxane
SMILESBrC1CCOCC1
InChIInChI=1S/C5H9BrO/c6-5-1-3-7-4-2-5/h5H,1-4H2
InChIKeyIVBVKTPDEWDNRW-UHFFFAOYSA-N
XLogP1.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.03
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromooxane 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-bromooxane?
The IUPAC name of 4-bromooxane (CID 13349654) is 4-bromooxane.
What is the SMILES notation for 4-bromooxane?
The canonical SMILES for 4-bromooxane is BrC1CCOCC1.
What is the InChIKey of 4-bromooxane?
The InChIKey is IVBVKTPDEWDNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrO/c6-5-1-3-7-4-2-5/h5H,1-4H2.
What are the key properties of 4-bromooxane?
4-bromooxane has a molecular weight of 165.03 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromooxane is sourced from PubChem (CID 13349654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).