2-bromo-5,5-bis(bromomethyl)-1,3,2λ5-dioxaphosphinane 2-oxide

C5H8Br3O3P — CID 71390235

IUPAC2-bromo-5,5-bis(bromomethyl)-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESO=P1(Br)OCC(CBr)(CBr)CO1
InChIInChI=1S/C5H8Br3O3P/c6-1-5(2-7)3-10-12(8,9)11-4-5/h1-4H2
InChIKeyXNKALLQCDCEIRK-UHFFFAOYSA-N
MW386.80 g/mol
LogP3.31
Rot. Bonds2

About 2-bromo-5,5-bis(bromomethyl)-1,3,2λ5-dioxaphosphinane 2-oxide

2-bromo-5,5-bis(bromomethyl)-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 71390235) has the molecular formula C5H8Br3O3P and a molecular weight of 386.80 g/mol. Its IUPAC name is 2-bromo-5,5-bis(bromomethyl)-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name2-bromo-5,5-bis(bromomethyl)-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID71390235
Molecular FormulaC5H8Br3O3P
Molecular Weight386.80 g/mol
Exact Mass383.78
IUPAC Name2-bromo-5,5-bis(bromomethyl)-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESO=P1(Br)OCC(CBr)(CBr)CO1
InChIInChI=1S/C5H8Br3O3P/c6-1-5(2-7)3-10-12(8,9)11-4-5/h1-4H2
InChIKeyXNKALLQCDCEIRK-UHFFFAOYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.80
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5,5-bis(bromomethyl)-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 2-bromo-5,5-bis(bromomethyl)-1,3,2λ5-dioxaphosphinane 2-oxide (CID 71390235) is 2-bromo-5,5-bis(bromomethyl)-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 2-bromo-5,5-bis(bromomethyl)-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 2-bromo-5,5-bis(bromomethyl)-1,3,2λ5-dioxaphosphinane 2-oxide is O=P1(Br)OCC(CBr)(CBr)CO1.
What is the InChIKey of 2-bromo-5,5-bis(bromomethyl)-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is XNKALLQCDCEIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Br3O3P/c6-1-5(2-7)3-10-12(8,9)11-4-5/h1-4H2.
What are the key properties of 2-bromo-5,5-bis(bromomethyl)-1,3,2λ5-dioxaphosphinane 2-oxide?
2-bromo-5,5-bis(bromomethyl)-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 386.80 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5,5-bis(bromomethyl)-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 71390235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).