1,1,2-tribromoethane-1,2-diol

C2H3Br3O2 — CID 57008547

IUPAC1,1,2-tribromoethane-1,2-diol
SMILESOC(Br)C(O)(Br)Br
InChIInChI=1S/C2H3Br3O2/c3-1(6)2(4,5)7/h1,6-7H
InChIKeyMYKXERGBRPIEFX-UHFFFAOYSA-N
MW298.76 g/mol
LogP1.14
Rot. Bonds1

About 1,1,2-tribromoethane-1,2-diol

1,1,2-tribromoethane-1,2-diol (PubChem CID 57008547) has the molecular formula C2H3Br3O2 and a molecular weight of 298.76 g/mol. Its IUPAC name is 1,1,2-tribromoethane-1,2-diol.

Molecular Properties

Compound Name1,1,2-tribromoethane-1,2-diol
PubChem CID57008547
Molecular FormulaC2H3Br3O2
Molecular Weight298.76 g/mol
Exact Mass295.77
IUPAC Name1,1,2-tribromoethane-1,2-diol
SMILESOC(Br)C(O)(Br)Br
InChIInChI=1S/C2H3Br3O2/c3-1(6)2(4,5)7/h1,6-7H
InChIKeyMYKXERGBRPIEFX-UHFFFAOYSA-N
XLogP1.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.76
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-tribromoethane-1,2-diol?
The IUPAC name of 1,1,2-tribromoethane-1,2-diol (CID 57008547) is 1,1,2-tribromoethane-1,2-diol.
What is the SMILES notation for 1,1,2-tribromoethane-1,2-diol?
The canonical SMILES for 1,1,2-tribromoethane-1,2-diol is OC(Br)C(O)(Br)Br.
What is the InChIKey of 1,1,2-tribromoethane-1,2-diol?
The InChIKey is MYKXERGBRPIEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3Br3O2/c3-1(6)2(4,5)7/h1,6-7H.
What are the key properties of 1,1,2-tribromoethane-1,2-diol?
1,1,2-tribromoethane-1,2-diol has a molecular weight of 298.76 g/mol, XLogP of 1.14, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-tribromoethane-1,2-diol is sourced from PubChem (CID 57008547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).