2-(2-bromoethyl)-1,3-dioxane;pentane

C11H23BrO2 — CID 174799971

IUPAC2-(2-bromoethyl)-1,3-dioxane;pentane
SMILESBrCCC1OCCCO1.CCCCC
InChIInChI=1S/C6H11BrO2.C5H12/c7-3-2-6-8-4-1-5-9-6;1-3-5-4-2/h6H,1-5H2;3-5H2,1-2H3
InChIKeyBKNPGBMIQDBZGO-UHFFFAOYSA-N
MW267.21 g/mol
LogP3.73
Rot. Bonds4

About 2-(2-bromoethyl)-1,3-dioxane;pentane

2-(2-bromoethyl)-1,3-dioxane;pentane (PubChem CID 174799971) has the molecular formula C11H23BrO2 and a molecular weight of 267.21 g/mol. Its IUPAC name is 2-(2-bromoethyl)-1,3-dioxane;pentane.

Molecular Properties

Compound Name2-(2-bromoethyl)-1,3-dioxane;pentane
PubChem CID174799971
Molecular FormulaC11H23BrO2
Molecular Weight267.21 g/mol
Exact Mass266.09
IUPAC Name2-(2-bromoethyl)-1,3-dioxane;pentane
SMILESBrCCC1OCCCO1.CCCCC
InChIInChI=1S/C6H11BrO2.C5H12/c7-3-2-6-8-4-1-5-9-6;1-3-5-4-2/h6H,1-5H2;3-5H2,1-2H3
InChIKeyBKNPGBMIQDBZGO-UHFFFAOYSA-N
XLogP3.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 53.73
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-(2-bromoethyl)-1,3-dioxane;pentane?
The IUPAC name of 2-(2-bromoethyl)-1,3-dioxane;pentane (CID 174799971) is 2-(2-bromoethyl)-1,3-dioxane;pentane.
What is the SMILES notation for 2-(2-bromoethyl)-1,3-dioxane;pentane?
The canonical SMILES for 2-(2-bromoethyl)-1,3-dioxane;pentane is BrCCC1OCCCO1.CCCCC.
What is the InChIKey of 2-(2-bromoethyl)-1,3-dioxane;pentane?
The InChIKey is BKNPGBMIQDBZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO2.C5H12/c7-3-2-6-8-4-1-5-9-6;1-3-5-4-2/h6H,1-5H2;3-5H2,1-2H3.
What are the key properties of 2-(2-bromoethyl)-1,3-dioxane;pentane?
2-(2-bromoethyl)-1,3-dioxane;pentane has a molecular weight of 267.21 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-1,3-dioxane;pentane is sourced from PubChem (CID 174799971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).