[[(E)-4-bromobut-2-enyl]-methylphosphoryl]oxy-methyl-oxophosphanium

C6H12BrO3P2+ — CID 158955476

IUPAC[[(E)-4-bromobut-2-enyl]-methylphosphoryl]oxy-methyl-oxophosphanium
SMILESC[P+](=O)OP(C)(=O)C/C=C/CBr
InChIInChI=1S/C6H12BrO3P2/c1-11(8)10-12(2,9)6-4-3-5-7/h3-4H,5-6H2,1-2H3/q+1/b4-3+
InChIKeyDIRIMJMTCJZEMQ-ONEGZZNKSA-N
MW274.01 g/mol
LogP3.23
Rot. Bonds5

About [[(E)-4-bromobut-2-enyl]-methylphosphoryl]oxy-methyl-oxophosphanium

[[(E)-4-bromobut-2-enyl]-methylphosphoryl]oxy-methyl-oxophosphanium (PubChem CID 158955476) has the molecular formula C6H12BrO3P2+ and a molecular weight of 274.01 g/mol. Its IUPAC name is [[(E)-4-bromobut-2-enyl]-methylphosphoryl]oxy-methyl-oxophosphanium.

Molecular Properties

Compound Name[[(E)-4-bromobut-2-enyl]-methylphosphoryl]oxy-methyl-oxophosphanium
PubChem CID158955476
Molecular FormulaC6H12BrO3P2+
Molecular Weight274.01 g/mol
Exact Mass272.94
IUPAC Name[[(E)-4-bromobut-2-enyl]-methylphosphoryl]oxy-methyl-oxophosphanium
SMILESC[P+](=O)OP(C)(=O)C/C=C/CBr
InChIInChI=1S/C6H12BrO3P2/c1-11(8)10-12(2,9)6-4-3-5-7/h3-4H,5-6H2,1-2H3/q+1/b4-3+
InChIKeyDIRIMJMTCJZEMQ-ONEGZZNKSA-N
XLogP3.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.01
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [[(E)-4-bromobut-2-enyl]-methylphosphoryl]oxy-methyl-oxophosphanium with MolForge

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Related Compounds

[methyl(oxo)phosphaniumyl] phosphate
CID 23405619
(Z)-7-bromohept-5-en-2-one
CID 131236745
[[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium
CID 88530704
[bis[[methyl(oxo)phosphaniumyl]oxy]phosphorylmethyl-(2-methoxypropan-2-yloxy)phosphoryl]oxy-methyl-oxophosphanium
CID 167601012
4-phosphonobut-2-enylphosphonic acid
CID 54391538
[(E)-4-phosphonobut-2-enyl]phosphonic acid
CID 19104465
ethoxy-methyl-oxophosphanium;methane;methylphosphonic acid
CID 157055742
1-but-2-enyl-5-fluoropyrimidine-2,4-dione;[[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium
CID 162187346
(E)-1-bromopent-2-ene;(Z)-but-2-ene;ethane;formaldehyde;2-methoxy-2-methylpropane
CID 143346454
(E)-4-bromobut-2-enamide;ethane
CID 145199796
5-bromopent-3-enoyl chloride
CID 151384213
methylphosphonic acid;dihydrochloride
CID 87344491

Frequently Asked Questions

What is the IUPAC name of [[(E)-4-bromobut-2-enyl]-methylphosphoryl]oxy-methyl-oxophosphanium?
The IUPAC name of [[(E)-4-bromobut-2-enyl]-methylphosphoryl]oxy-methyl-oxophosphanium (CID 158955476) is [[(E)-4-bromobut-2-enyl]-methylphosphoryl]oxy-methyl-oxophosphanium.
What is the SMILES notation for [[(E)-4-bromobut-2-enyl]-methylphosphoryl]oxy-methyl-oxophosphanium?
The canonical SMILES for [[(E)-4-bromobut-2-enyl]-methylphosphoryl]oxy-methyl-oxophosphanium is C[P+](=O)OP(C)(=O)C/C=C/CBr.
What is the InChIKey of [[(E)-4-bromobut-2-enyl]-methylphosphoryl]oxy-methyl-oxophosphanium?
The InChIKey is DIRIMJMTCJZEMQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H12BrO3P2/c1-11(8)10-12(2,9)6-4-3-5-7/h3-4H,5-6H2,1-2H3/q+1/b4-3+.
What are the key properties of [[(E)-4-bromobut-2-enyl]-methylphosphoryl]oxy-methyl-oxophosphanium?
[[(E)-4-bromobut-2-enyl]-methylphosphoryl]oxy-methyl-oxophosphanium has a molecular weight of 274.01 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-4-bromobut-2-enyl]-methylphosphoryl]oxy-methyl-oxophosphanium is sourced from PubChem (CID 158955476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).