hydroxy 2,2,2-tribromoethaneperoxoate

C2HBr3O4 — CID 91417804

IUPAChydroxy 2,2,2-tribromoethaneperoxoate
SMILESO=C(OOO)C(Br)(Br)Br
InChIInChI=1S/C2HBr3O4/c3-2(4,5)1(6)8-9-7/h7H
InChIKeyNIVXCOMQNRINPU-UHFFFAOYSA-N
MW328.74 g/mol
LogP1.77
Rot. Bonds1

About hydroxy 2,2,2-tribromoethaneperoxoate

hydroxy 2,2,2-tribromoethaneperoxoate (PubChem CID 91417804) has the molecular formula C2HBr3O4 and a molecular weight of 328.74 g/mol. Its IUPAC name is hydroxy 2,2,2-tribromoethaneperoxoate.

Molecular Properties

Compound Namehydroxy 2,2,2-tribromoethaneperoxoate
PubChem CID91417804
Molecular FormulaC2HBr3O4
Molecular Weight328.74 g/mol
Exact Mass325.74
IUPAC Namehydroxy 2,2,2-tribromoethaneperoxoate
SMILESO=C(OOO)C(Br)(Br)Br
InChIInChI=1S/C2HBr3O4/c3-2(4,5)1(6)8-9-7/h7H
InChIKeyNIVXCOMQNRINPU-UHFFFAOYSA-N
XLogP1.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.74
LogP ≤ 51.77
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of hydroxy 2,2,2-tribromoethaneperoxoate?
The IUPAC name of hydroxy 2,2,2-tribromoethaneperoxoate (CID 91417804) is hydroxy 2,2,2-tribromoethaneperoxoate.
What is the SMILES notation for hydroxy 2,2,2-tribromoethaneperoxoate?
The canonical SMILES for hydroxy 2,2,2-tribromoethaneperoxoate is O=C(OOO)C(Br)(Br)Br.
What is the InChIKey of hydroxy 2,2,2-tribromoethaneperoxoate?
The InChIKey is NIVXCOMQNRINPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HBr3O4/c3-2(4,5)1(6)8-9-7/h7H.
What are the key properties of hydroxy 2,2,2-tribromoethaneperoxoate?
hydroxy 2,2,2-tribromoethaneperoxoate has a molecular weight of 328.74 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy 2,2,2-tribromoethaneperoxoate is sourced from PubChem (CID 91417804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).