2,2-dibromopropane-1,1,1-triol

C3H6Br2O3 — CID 118275703

IUPAC2,2-dibromopropane-1,1,1-triol
SMILESCC(Br)(Br)C(O)(O)O
InChIInChI=1S/C3H6Br2O3/c1-2(4,5)3(6,7)8/h6-8H,1H3
InChIKeySPUAFTGFYSMBFO-UHFFFAOYSA-N
MW249.89 g/mol
LogP0.12
Rot. Bonds1

About 2,2-dibromopropane-1,1,1-triol

2,2-dibromopropane-1,1,1-triol (PubChem CID 118275703) has the molecular formula C3H6Br2O3 and a molecular weight of 249.89 g/mol. Its IUPAC name is 2,2-dibromopropane-1,1,1-triol.

Molecular Properties

Compound Name2,2-dibromopropane-1,1,1-triol
PubChem CID118275703
Molecular FormulaC3H6Br2O3
Molecular Weight249.89 g/mol
Exact Mass247.87
IUPAC Name2,2-dibromopropane-1,1,1-triol
SMILESCC(Br)(Br)C(O)(O)O
InChIInChI=1S/C3H6Br2O3/c1-2(4,5)3(6,7)8/h6-8H,1H3
InChIKeySPUAFTGFYSMBFO-UHFFFAOYSA-N
XLogP0.12
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.89
LogP ≤ 50.12
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 2,2-dibromopropane-1,1,1-triol?
The IUPAC name of 2,2-dibromopropane-1,1,1-triol (CID 118275703) is 2,2-dibromopropane-1,1,1-triol.
What is the SMILES notation for 2,2-dibromopropane-1,1,1-triol?
The canonical SMILES for 2,2-dibromopropane-1,1,1-triol is CC(Br)(Br)C(O)(O)O.
What is the InChIKey of 2,2-dibromopropane-1,1,1-triol?
The InChIKey is SPUAFTGFYSMBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6Br2O3/c1-2(4,5)3(6,7)8/h6-8H,1H3.
What are the key properties of 2,2-dibromopropane-1,1,1-triol?
2,2-dibromopropane-1,1,1-triol has a molecular weight of 249.89 g/mol, XLogP of 0.12, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromopropane-1,1,1-triol is sourced from PubChem (CID 118275703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).