4-(2-bromopropyl)oxane

C8H15BrO — CID 152612081

IUPAC4-(2-bromopropyl)oxane
SMILESCC(Br)CC1CCOCC1
InChIInChI=1S/C8H15BrO/c1-7(9)6-8-2-4-10-5-3-8/h7-8H,2-6H2,1H3
InChIKeyYZSVBNSSVFCQKB-UHFFFAOYSA-N
MW207.11 g/mol
LogP2.59
Rot. Bonds2

About 4-(2-bromopropyl)oxane

4-(2-bromopropyl)oxane (PubChem CID 152612081) has the molecular formula C8H15BrO and a molecular weight of 207.11 g/mol. Its IUPAC name is 4-(2-bromopropyl)oxane.

Molecular Properties

Compound Name4-(2-bromopropyl)oxane
PubChem CID152612081
Molecular FormulaC8H15BrO
Molecular Weight207.11 g/mol
Exact Mass206.03
IUPAC Name4-(2-bromopropyl)oxane
SMILESCC(Br)CC1CCOCC1
InChIInChI=1S/C8H15BrO/c1-7(9)6-8-2-4-10-5-3-8/h7-8H,2-6H2,1H3
InChIKeyYZSVBNSSVFCQKB-UHFFFAOYSA-N
XLogP2.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.11
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2-bromopropyl)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 4-(2-bromopropyl)oxane?
The IUPAC name of 4-(2-bromopropyl)oxane (CID 152612081) is 4-(2-bromopropyl)oxane.
What is the SMILES notation for 4-(2-bromopropyl)oxane?
The canonical SMILES for 4-(2-bromopropyl)oxane is CC(Br)CC1CCOCC1.
What is the InChIKey of 4-(2-bromopropyl)oxane?
The InChIKey is YZSVBNSSVFCQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO/c1-7(9)6-8-2-4-10-5-3-8/h7-8H,2-6H2,1H3.
What are the key properties of 4-(2-bromopropyl)oxane?
4-(2-bromopropyl)oxane has a molecular weight of 207.11 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromopropyl)oxane is sourced from PubChem (CID 152612081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).