1,2-dibromobutane-1,1-diol

C4H8Br2O2 — CID 19915492

IUPAC1,2-dibromobutane-1,1-diol
SMILESCCC(Br)C(O)(O)Br
InChIInChI=1S/C4H8Br2O2/c1-2-3(5)4(6,7)8/h3,7-8H,2H2,1H3
InChIKeyUUSVDJBYMWOMCY-UHFFFAOYSA-N
MW247.91 g/mol
LogP1.19
Rot. Bonds2

About 1,2-dibromobutane-1,1-diol

1,2-dibromobutane-1,1-diol (PubChem CID 19915492) has the molecular formula C4H8Br2O2 and a molecular weight of 247.91 g/mol. Its IUPAC name is 1,2-dibromobutane-1,1-diol.

Molecular Properties

Compound Name1,2-dibromobutane-1,1-diol
PubChem CID19915492
Molecular FormulaC4H8Br2O2
Molecular Weight247.91 g/mol
Exact Mass245.89
IUPAC Name1,2-dibromobutane-1,1-diol
SMILESCCC(Br)C(O)(O)Br
InChIInChI=1S/C4H8Br2O2/c1-2-3(5)4(6,7)8/h3,7-8H,2H2,1H3
InChIKeyUUSVDJBYMWOMCY-UHFFFAOYSA-N
XLogP1.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.91
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dibromobutane-1,1-diol?
The IUPAC name of 1,2-dibromobutane-1,1-diol (CID 19915492) is 1,2-dibromobutane-1,1-diol.
What is the SMILES notation for 1,2-dibromobutane-1,1-diol?
The canonical SMILES for 1,2-dibromobutane-1,1-diol is CCC(Br)C(O)(O)Br.
What is the InChIKey of 1,2-dibromobutane-1,1-diol?
The InChIKey is UUSVDJBYMWOMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Br2O2/c1-2-3(5)4(6,7)8/h3,7-8H,2H2,1H3.
What are the key properties of 1,2-dibromobutane-1,1-diol?
1,2-dibromobutane-1,1-diol has a molecular weight of 247.91 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromobutane-1,1-diol is sourced from PubChem (CID 19915492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).