[3-bromo-2-(bromomethyl)-2-methylpropyl] chloro hydrogen phosphate

C5H10Br2ClO4P — CID 88669574

IUPAC[3-bromo-2-(bromomethyl)-2-methylpropyl] chloro hydrogen phosphate
SMILESCC(CBr)(CBr)COP(=O)(O)OCl
InChIInChI=1S/C5H10Br2ClO4P/c1-5(2-6,3-7)4-11-13(9,10)12-8/h2-4H2,1H3,(H,9,10)
InChIKeyPQVXLFUAQLURTF-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.07
Rot. Bonds6

About [3-bromo-2-(bromomethyl)-2-methylpropyl] chloro hydrogen phosphate

[3-bromo-2-(bromomethyl)-2-methylpropyl] chloro hydrogen phosphate (PubChem CID 88669574) has the molecular formula C5H10Br2ClO4P and a molecular weight of 360.37 g/mol. Its IUPAC name is [3-bromo-2-(bromomethyl)-2-methylpropyl] chloro hydrogen phosphate.

Molecular Properties

Compound Name[3-bromo-2-(bromomethyl)-2-methylpropyl] chloro hydrogen phosphate
PubChem CID88669574
Molecular FormulaC5H10Br2ClO4P
Molecular Weight360.37 g/mol
Exact Mass357.84
IUPAC Name[3-bromo-2-(bromomethyl)-2-methylpropyl] chloro hydrogen phosphate
SMILESCC(CBr)(CBr)COP(=O)(O)OCl
InChIInChI=1S/C5H10Br2ClO4P/c1-5(2-6,3-7)4-11-13(9,10)12-8/h2-4H2,1H3,(H,9,10)
InChIKeyPQVXLFUAQLURTF-UHFFFAOYSA-N
XLogP3.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
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 [3-bromo-2-(bromomethyl)-2-methylpropyl] chloro hydrogen phosphate?
The IUPAC name of [3-bromo-2-(bromomethyl)-2-methylpropyl] chloro hydrogen phosphate (CID 88669574) is [3-bromo-2-(bromomethyl)-2-methylpropyl] chloro hydrogen phosphate.
What is the SMILES notation for [3-bromo-2-(bromomethyl)-2-methylpropyl] chloro hydrogen phosphate?
The canonical SMILES for [3-bromo-2-(bromomethyl)-2-methylpropyl] chloro hydrogen phosphate is CC(CBr)(CBr)COP(=O)(O)OCl.
What is the InChIKey of [3-bromo-2-(bromomethyl)-2-methylpropyl] chloro hydrogen phosphate?
The InChIKey is PQVXLFUAQLURTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10Br2ClO4P/c1-5(2-6,3-7)4-11-13(9,10)12-8/h2-4H2,1H3,(H,9,10).
What are the key properties of [3-bromo-2-(bromomethyl)-2-methylpropyl] chloro hydrogen phosphate?
[3-bromo-2-(bromomethyl)-2-methylpropyl] chloro hydrogen phosphate has a molecular weight of 360.37 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-(bromomethyl)-2-methylpropyl] chloro hydrogen phosphate is sourced from PubChem (CID 88669574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).