2,4-dibromobutane-1,1,1-triol

C4H8Br2O3 — CID 118276090

IUPAC2,4-dibromobutane-1,1,1-triol
SMILESOC(O)(O)C(Br)CCBr
InChIInChI=1S/C4H8Br2O3/c5-2-1-3(6)4(7,8)9/h3,7-9H,1-2H2
InChIKeyGIACOTNBUDLZJR-UHFFFAOYSA-N
MW263.91 g/mol
LogP0.17
Rot. Bonds3

About 2,4-dibromobutane-1,1,1-triol

2,4-dibromobutane-1,1,1-triol (PubChem CID 118276090) has the molecular formula C4H8Br2O3 and a molecular weight of 263.91 g/mol. Its IUPAC name is 2,4-dibromobutane-1,1,1-triol.

Molecular Properties

Compound Name2,4-dibromobutane-1,1,1-triol
PubChem CID118276090
Molecular FormulaC4H8Br2O3
Molecular Weight263.91 g/mol
Exact Mass261.88
IUPAC Name2,4-dibromobutane-1,1,1-triol
SMILESOC(O)(O)C(Br)CCBr
InChIInChI=1S/C4H8Br2O3/c5-2-1-3(6)4(7,8)9/h3,7-9H,1-2H2
InChIKeyGIACOTNBUDLZJR-UHFFFAOYSA-N
XLogP0.17
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.91
LogP ≤ 50.17
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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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromobutane-1,1,1-triol?
The IUPAC name of 2,4-dibromobutane-1,1,1-triol (CID 118276090) is 2,4-dibromobutane-1,1,1-triol.
What is the SMILES notation for 2,4-dibromobutane-1,1,1-triol?
The canonical SMILES for 2,4-dibromobutane-1,1,1-triol is OC(O)(O)C(Br)CCBr.
What is the InChIKey of 2,4-dibromobutane-1,1,1-triol?
The InChIKey is GIACOTNBUDLZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Br2O3/c5-2-1-3(6)4(7,8)9/h3,7-9H,1-2H2.
What are the key properties of 2,4-dibromobutane-1,1,1-triol?
2,4-dibromobutane-1,1,1-triol has a molecular weight of 263.91 g/mol, XLogP of 0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromobutane-1,1,1-triol is sourced from PubChem (CID 118276090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).