2-(3-bromopropyl)-1,4-dioxane

C7H13BrO2 — CID 126971311

IUPAC2-(3-bromopropyl)-1,4-dioxane
SMILESBrCCCC1COCCO1
InChIInChI=1S/C7H13BrO2/c8-3-1-2-7-6-9-4-5-10-7/h7H,1-6H2
InChIKeyKEGWPIJTQGWOMU-UHFFFAOYSA-N
MW209.08 g/mol
LogP1.58
Rot. Bonds3

About 2-(3-bromopropyl)-1,4-dioxane

2-(3-bromopropyl)-1,4-dioxane (PubChem CID 126971311) has the molecular formula C7H13BrO2 and a molecular weight of 209.08 g/mol. Its IUPAC name is 2-(3-bromopropyl)-1,4-dioxane.

Molecular Properties

Compound Name2-(3-bromopropyl)-1,4-dioxane
PubChem CID126971311
Molecular FormulaC7H13BrO2
Molecular Weight209.08 g/mol
Exact Mass208.01
IUPAC Name2-(3-bromopropyl)-1,4-dioxane
SMILESBrCCCC1COCCO1
InChIInChI=1S/C7H13BrO2/c8-3-1-2-7-6-9-4-5-10-7/h7H,1-6H2
InChIKeyKEGWPIJTQGWOMU-UHFFFAOYSA-N
XLogP1.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.08
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-1,4-dioxane?
The IUPAC name of 2-(3-bromopropyl)-1,4-dioxane (CID 126971311) is 2-(3-bromopropyl)-1,4-dioxane.
What is the SMILES notation for 2-(3-bromopropyl)-1,4-dioxane?
The canonical SMILES for 2-(3-bromopropyl)-1,4-dioxane is BrCCCC1COCCO1.
What is the InChIKey of 2-(3-bromopropyl)-1,4-dioxane?
The InChIKey is KEGWPIJTQGWOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO2/c8-3-1-2-7-6-9-4-5-10-7/h7H,1-6H2.
What are the key properties of 2-(3-bromopropyl)-1,4-dioxane?
2-(3-bromopropyl)-1,4-dioxane has a molecular weight of 209.08 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-1,4-dioxane is sourced from PubChem (CID 126971311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).