2,2-dibromobutane-1,1,1-triol

C4H8Br2O3 — CID 118276084

IUPAC2,2-dibromobutane-1,1,1-triol
SMILESCCC(Br)(Br)C(O)(O)O
InChIInChI=1S/C4H8Br2O3/c1-2-3(5,6)4(7,8)9/h7-9H,2H2,1H3
InChIKeyRWGYSNGFEQPRCE-UHFFFAOYSA-N
MW263.91 g/mol
LogP0.51
Rot. Bonds2

About 2,2-dibromobutane-1,1,1-triol

2,2-dibromobutane-1,1,1-triol (PubChem CID 118276084) has the molecular formula C4H8Br2O3 and a molecular weight of 263.91 g/mol. Its IUPAC name is 2,2-dibromobutane-1,1,1-triol.

Molecular Properties

Compound Name2,2-dibromobutane-1,1,1-triol
PubChem CID118276084
Molecular FormulaC4H8Br2O3
Molecular Weight263.91 g/mol
Exact Mass261.88
IUPAC Name2,2-dibromobutane-1,1,1-triol
SMILESCCC(Br)(Br)C(O)(O)O
InChIInChI=1S/C4H8Br2O3/c1-2-3(5,6)4(7,8)9/h7-9H,2H2,1H3
InChIKeyRWGYSNGFEQPRCE-UHFFFAOYSA-N
XLogP0.51
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.91
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

1,2-Dibromobutane-1,1-diol
CID 19915492
Oxydibrombutan
CID 71356671
1,4-Dibromo butane diol
CID 18692721
1-Bromobutane-1,1-diol
CID 20474035
1,2,2,3-Tetrabromobutane-1,1-diol
CID 53994092
2,2-Dibromohexane-1,1,1-triol
CID 118275817
1,2,2-Tribromobutane-1,1-diol
CID 118275929
1,2,2-Tribromopropane-1,1-diol
CID 118275935
2,2,3-Tribromobutane-1,1,1-triol
CID 118276013
4,4,4-Tribromobutane-1,1,1-triol
CID 118276016
2,3,4-Tribromobutane-1,1,1-triol
CID 118276017
1,2,2-Tribromohexane-1,1-diol
CID 118276047

Frequently Asked Questions

What is the IUPAC name of 2,2-dibromobutane-1,1,1-triol?
The IUPAC name of 2,2-dibromobutane-1,1,1-triol (CID 118276084) is 2,2-dibromobutane-1,1,1-triol.
What is the SMILES notation for 2,2-dibromobutane-1,1,1-triol?
The canonical SMILES for 2,2-dibromobutane-1,1,1-triol is CCC(Br)(Br)C(O)(O)O.
What is the InChIKey of 2,2-dibromobutane-1,1,1-triol?
The InChIKey is RWGYSNGFEQPRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Br2O3/c1-2-3(5,6)4(7,8)9/h7-9H,2H2,1H3.
What are the key properties of 2,2-dibromobutane-1,1,1-triol?
2,2-dibromobutane-1,1,1-triol has a molecular weight of 263.91 g/mol, XLogP of 0.51, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromobutane-1,1,1-triol is sourced from PubChem (CID 118276084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).