3-(3-bromopropyl)dioxane

C7H13BrO2 — CID 19381996

IUPAC3-(3-bromopropyl)dioxane
SMILESBrCCCC1CCCOO1
InChIInChI=1S/C7H13BrO2/c8-5-1-3-7-4-2-6-9-10-7/h7H,1-6H2
InChIKeyRJCKKGQDWGHVCN-UHFFFAOYSA-N
MW209.08 g/mol
LogP2.27
Rot. Bonds3

About 3-(3-bromopropyl)dioxane

3-(3-bromopropyl)dioxane (PubChem CID 19381996) has the molecular formula C7H13BrO2 and a molecular weight of 209.08 g/mol. Its IUPAC name is 3-(3-bromopropyl)dioxane.

Molecular Properties

Compound Name3-(3-bromopropyl)dioxane
PubChem CID19381996
Molecular FormulaC7H13BrO2
Molecular Weight209.08 g/mol
Exact Mass208.01
IUPAC Name3-(3-bromopropyl)dioxane
SMILESBrCCCC1CCCOO1
InChIInChI=1S/C7H13BrO2/c8-5-1-3-7-4-2-6-9-10-7/h7H,1-6H2
InChIKeyRJCKKGQDWGHVCN-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromopropyl)oxolane
CID 15783712
3-(chloromethyl)dioxane
CID 18759262
2-(3-bromopropyl)-1,4-dioxane
CID 126971311
3-(3-methylbutyl)-1,2-dioxacyclododecane
CID 175233978
2-(4-bromobutyl)-5-iodooxolane
CID 144952731
2-[3-(oxiran-2-yl)propyl]oxolane
CID 115410470
2-[3-(oxan-2-yl)propyl]oxane
CID 71182925
2-[3-[1-(bromomethyl)cyclohexyl]propyl]oxolane
CID 66048020
1-(6-bicyclo[3.1.0]hexanyl)-4-(oxolan-2-yl)butan-1-ol
CID 115808964
dioxan-3-ol
CID 11970579
2-tetradecyloxolane
CID 10683364
2-[5-[4-(oxolan-2-yl)butylsulfanyl]pentyl]oxolane
CID 57157104

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromopropyl)dioxane?
The IUPAC name of 3-(3-bromopropyl)dioxane (CID 19381996) is 3-(3-bromopropyl)dioxane.
What is the SMILES notation for 3-(3-bromopropyl)dioxane?
The canonical SMILES for 3-(3-bromopropyl)dioxane is BrCCCC1CCCOO1.
What is the InChIKey of 3-(3-bromopropyl)dioxane?
The InChIKey is RJCKKGQDWGHVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO2/c8-5-1-3-7-4-2-6-9-10-7/h7H,1-6H2.
What are the key properties of 3-(3-bromopropyl)dioxane?
3-(3-bromopropyl)dioxane has a molecular weight of 209.08 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopropyl)dioxane is sourced from PubChem (CID 19381996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).