2,2-dibromo-2-[dibromo(carboxy)methyl]peroxyacetic acid

C4H2Br4O6 — CID 141118233

IUPAC2,2-dibromo-2-[dibromo(carboxy)methyl]peroxyacetic acid
SMILESO=C(O)C(Br)(Br)OOC(Br)(Br)C(=O)O
InChIInChI=1S/C4H2Br4O6/c5-3(6,1(9)10)13-14-4(7,8)2(11)12/h(H,9,10)(H,11,12)
InChIKeyBKHZSZHHCHSEAI-UHFFFAOYSA-N
MW465.67 g/mol
LogP1.99
Rot. Bonds5

About 2,2-dibromo-2-[dibromo(carboxy)methyl]peroxyacetic acid

2,2-dibromo-2-[dibromo(carboxy)methyl]peroxyacetic acid (PubChem CID 141118233) has the molecular formula C4H2Br4O6 and a molecular weight of 465.67 g/mol. Its IUPAC name is 2,2-dibromo-2-[dibromo(carboxy)methyl]peroxyacetic acid.

Molecular Properties

Compound Name2,2-dibromo-2-[dibromo(carboxy)methyl]peroxyacetic acid
PubChem CID141118233
Molecular FormulaC4H2Br4O6
Molecular Weight465.67 g/mol
Exact Mass461.66
IUPAC Name2,2-dibromo-2-[dibromo(carboxy)methyl]peroxyacetic acid
SMILESO=C(O)C(Br)(Br)OOC(Br)(Br)C(=O)O
InChIInChI=1S/C4H2Br4O6/c5-3(6,1(9)10)13-14-4(7,8)2(11)12/h(H,9,10)(H,11,12)
InChIKeyBKHZSZHHCHSEAI-UHFFFAOYSA-N
XLogP1.99
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.67
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2,2-dibromo-2-phenoxyacetic acid
CID 154192322
2-bromo-2-methylpropanoic acid
CID 159388254
CID 131862435
CID 131862435
2,3,3,3-tetrabromo-2-(tribromomethyl)propanoic acid
CID 23054299
2,3-dibromo-2,3-difluorobutanedioic acid
CID 87865414
2-bromo-2-hydroxypropanoic acid
CID 88707429
2-bromo-2-chloropropanoic acid
CID 523004
2-[carboxy(difluoro)methyl]peroxy-2,2-difluoroacetic acid
CID 141118237
2,2,2-tribromoacetyl chloride
CID 599146
potassium;sodium;2-bromo-2,2-difluoroacetic acid;hydride
CID 175208063
bromoruthenium;terephthalic acid
CID 87470713
2,3-dibromo-2,3-dimethylbutanoic acid
CID 91080552

Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-2-[dibromo(carboxy)methyl]peroxyacetic acid?
The IUPAC name of 2,2-dibromo-2-[dibromo(carboxy)methyl]peroxyacetic acid (CID 141118233) is 2,2-dibromo-2-[dibromo(carboxy)methyl]peroxyacetic acid.
What is the SMILES notation for 2,2-dibromo-2-[dibromo(carboxy)methyl]peroxyacetic acid?
The canonical SMILES for 2,2-dibromo-2-[dibromo(carboxy)methyl]peroxyacetic acid is O=C(O)C(Br)(Br)OOC(Br)(Br)C(=O)O.
What is the InChIKey of 2,2-dibromo-2-[dibromo(carboxy)methyl]peroxyacetic acid?
The InChIKey is BKHZSZHHCHSEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2Br4O6/c5-3(6,1(9)10)13-14-4(7,8)2(11)12/h(H,9,10)(H,11,12).
What are the key properties of 2,2-dibromo-2-[dibromo(carboxy)methyl]peroxyacetic acid?
2,2-dibromo-2-[dibromo(carboxy)methyl]peroxyacetic acid has a molecular weight of 465.67 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-2-[dibromo(carboxy)methyl]peroxyacetic acid is sourced from PubChem (CID 141118233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).