1-bromo-3-[chloro(ethoxy)phosphoryl]propane

C5H11BrClO2P — CID 13291244

IUPAC1-bromo-3-[chloro(ethoxy)phosphoryl]propane
SMILESCCOP(=O)(Cl)CCCBr
InChIInChI=1S/C5H11BrClO2P/c1-2-9-10(7,8)5-3-4-6/h2-5H2,1H3
InChIKeyGTRYKKGSDANPIR-UHFFFAOYSA-N
MW249.47 g/mol
LogP3.24
Rot. Bonds5

About 1-bromo-3-[chloro(ethoxy)phosphoryl]propane

1-bromo-3-[chloro(ethoxy)phosphoryl]propane (PubChem CID 13291244) has the molecular formula C5H11BrClO2P and a molecular weight of 249.47 g/mol. Its IUPAC name is 1-bromo-3-[chloro(ethoxy)phosphoryl]propane.

Molecular Properties

Compound Name1-bromo-3-[chloro(ethoxy)phosphoryl]propane
PubChem CID13291244
Molecular FormulaC5H11BrClO2P
Molecular Weight249.47 g/mol
Exact Mass247.94
IUPAC Name1-bromo-3-[chloro(ethoxy)phosphoryl]propane
SMILESCCOP(=O)(Cl)CCCBr
InChIInChI=1S/C5H11BrClO2P/c1-2-9-10(7,8)5-3-4-6/h2-5H2,1H3
InChIKeyGTRYKKGSDANPIR-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-bromo-3-[chloro(ethoxy)phosphoryl]propane?
The IUPAC name of 1-bromo-3-[chloro(ethoxy)phosphoryl]propane (CID 13291244) is 1-bromo-3-[chloro(ethoxy)phosphoryl]propane.
What is the SMILES notation for 1-bromo-3-[chloro(ethoxy)phosphoryl]propane?
The canonical SMILES for 1-bromo-3-[chloro(ethoxy)phosphoryl]propane is CCOP(=O)(Cl)CCCBr.
What is the InChIKey of 1-bromo-3-[chloro(ethoxy)phosphoryl]propane?
The InChIKey is GTRYKKGSDANPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrClO2P/c1-2-9-10(7,8)5-3-4-6/h2-5H2,1H3.
What are the key properties of 1-bromo-3-[chloro(ethoxy)phosphoryl]propane?
1-bromo-3-[chloro(ethoxy)phosphoryl]propane has a molecular weight of 249.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[chloro(ethoxy)phosphoryl]propane is sourced from PubChem (CID 13291244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).