(2-bromo-2-methylpropanoyl)oxymethylphosphonic acid

C5H10BrO5P — CID 90190255

IUPAC(2-bromo-2-methylpropanoyl)oxymethylphosphonic acid
SMILESCC(C)(Br)C(=O)OCP(=O)(O)O
InChIInChI=1S/C5H10BrO5P/c1-5(2,6)4(7)11-3-12(8,9)10/h3H2,1-2H3,(H2,8,9,10)
InChIKeyBKIPUOWVKFVRCL-UHFFFAOYSA-N
MW261.01 g/mol
LogP0.84
Rot. Bonds3

About (2-bromo-2-methylpropanoyl)oxymethylphosphonic acid

(2-bromo-2-methylpropanoyl)oxymethylphosphonic acid (PubChem CID 90190255) has the molecular formula C5H10BrO5P and a molecular weight of 261.01 g/mol. Its IUPAC name is (2-bromo-2-methylpropanoyl)oxymethylphosphonic acid.

Molecular Properties

Compound Name(2-bromo-2-methylpropanoyl)oxymethylphosphonic acid
PubChem CID90190255
Molecular FormulaC5H10BrO5P
Molecular Weight261.01 g/mol
Exact Mass259.94
IUPAC Name(2-bromo-2-methylpropanoyl)oxymethylphosphonic acid
SMILESCC(C)(Br)C(=O)OCP(=O)(O)O
InChIInChI=1S/C5H10BrO5P/c1-5(2,6)4(7)11-3-12(8,9)10/h3H2,1-2H3,(H2,8,9,10)
InChIKeyBKIPUOWVKFVRCL-UHFFFAOYSA-N
XLogP0.84
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.01
LogP ≤ 50.84
H-Bond Donors ≤ 52
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-2-methylpropanoyl)oxymethylphosphonic acid?
The IUPAC name of (2-bromo-2-methylpropanoyl)oxymethylphosphonic acid (CID 90190255) is (2-bromo-2-methylpropanoyl)oxymethylphosphonic acid.
What is the SMILES notation for (2-bromo-2-methylpropanoyl)oxymethylphosphonic acid?
The canonical SMILES for (2-bromo-2-methylpropanoyl)oxymethylphosphonic acid is CC(C)(Br)C(=O)OCP(=O)(O)O.
What is the InChIKey of (2-bromo-2-methylpropanoyl)oxymethylphosphonic acid?
The InChIKey is BKIPUOWVKFVRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BrO5P/c1-5(2,6)4(7)11-3-12(8,9)10/h3H2,1-2H3,(H2,8,9,10).
What are the key properties of (2-bromo-2-methylpropanoyl)oxymethylphosphonic acid?
(2-bromo-2-methylpropanoyl)oxymethylphosphonic acid has a molecular weight of 261.01 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-2-methylpropanoyl)oxymethylphosphonic acid is sourced from PubChem (CID 90190255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).