1,3-dibromo-2,2-dimethylpropane-1,1-diol

C5H10Br2O2 — CID 22168303

IUPAC1,3-dibromo-2,2-dimethylpropane-1,1-diol
SMILESCC(C)(CBr)C(O)(O)Br
InChIInChI=1S/C5H10Br2O2/c1-4(2,3-6)5(7,8)9/h8-9H,3H2,1-2H3
InChIKeyIJOSHAWUEKPHNQ-UHFFFAOYSA-N
MW261.94 g/mol
LogP1.44
Rot. Bonds2

About 1,3-dibromo-2,2-dimethylpropane-1,1-diol

1,3-dibromo-2,2-dimethylpropane-1,1-diol (PubChem CID 22168303) has the molecular formula C5H10Br2O2 and a molecular weight of 261.94 g/mol. Its IUPAC name is 1,3-dibromo-2,2-dimethylpropane-1,1-diol.

Molecular Properties

Compound Name1,3-dibromo-2,2-dimethylpropane-1,1-diol
PubChem CID22168303
Molecular FormulaC5H10Br2O2
Molecular Weight261.94 g/mol
Exact Mass259.90
IUPAC Name1,3-dibromo-2,2-dimethylpropane-1,1-diol
SMILESCC(C)(CBr)C(O)(O)Br
InChIInChI=1S/C5H10Br2O2/c1-4(2,3-6)5(7,8)9/h8-9H,3H2,1-2H3
InChIKeyIJOSHAWUEKPHNQ-UHFFFAOYSA-N
XLogP1.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.94
LogP ≤ 51.44
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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Related Compounds

Tribromoneopentyl alcohol
CID 21966273
1,2-Dibromobutane-1,1-diol
CID 19915492
1,1-Dibromobutane-2,2-diol
CID 20026972
1,1-Dibromo-2,2-dimethylpropan-1-ol
CID 53431252
1,4-Dibromo-3-methylbutane-2,2-diol
CID 53445384
Carbonic acid;1,1,3-tribromo-2,2-dimethylpropan-1-ol
CID 88424756
4-Bromo-3-(bromomethyl)butane-2,2-diol
CID 88684948
3-Bromo-2,2-bis(bromomethyl)propan-1-ol;ethanol
CID 88759464
1,1,3,3-Tetrabromo-2,2-dimethylpropane-1,3-diol
CID 140595540
1-Bromo-2,2-dimethylpropane-1,1-diol
CID 140970005
1,3,3-Tribromo-2,2-dimethylpropane-1,1-diol
CID 141113229
1,3,3,3-Tetrabromo-2,2-dimethylpropane-1,1-diol
CID 141457489

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2,2-dimethylpropane-1,1-diol?
The IUPAC name of 1,3-dibromo-2,2-dimethylpropane-1,1-diol (CID 22168303) is 1,3-dibromo-2,2-dimethylpropane-1,1-diol.
What is the SMILES notation for 1,3-dibromo-2,2-dimethylpropane-1,1-diol?
The canonical SMILES for 1,3-dibromo-2,2-dimethylpropane-1,1-diol is CC(C)(CBr)C(O)(O)Br.
What is the InChIKey of 1,3-dibromo-2,2-dimethylpropane-1,1-diol?
The InChIKey is IJOSHAWUEKPHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10Br2O2/c1-4(2,3-6)5(7,8)9/h8-9H,3H2,1-2H3.
What are the key properties of 1,3-dibromo-2,2-dimethylpropane-1,1-diol?
1,3-dibromo-2,2-dimethylpropane-1,1-diol has a molecular weight of 261.94 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2,2-dimethylpropane-1,1-diol is sourced from PubChem (CID 22168303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).