2-bromo-1,1,3,3-tetradeuteriopropane-1,3-diol

C3H7BrO2 — CID 71314276

IUPAC2-bromo-1,1,3,3-tetradeuteriopropane-1,3-diol
SMILES[2H]C([2H])(O)C(Br)C([2H])([2H])O
InChIInChI=1S/C3H7BrO2/c4-3(1-5)2-6/h3,5-6H,1-2H2/i1D2,2D2
InChIKeyHULFLYYUFHXCLJ-LNLMKGTHSA-N
MW159.02 g/mol
LogP-0.27
Rot. Bonds2

About 2-bromo-1,1,3,3-tetradeuteriopropane-1,3-diol

2-bromo-1,1,3,3-tetradeuteriopropane-1,3-diol (PubChem CID 71314276) has the molecular formula C3H7BrO2 and a molecular weight of 159.02 g/mol. Its IUPAC name is 2-bromo-1,1,3,3-tetradeuteriopropane-1,3-diol.

Molecular Properties

Compound Name2-bromo-1,1,3,3-tetradeuteriopropane-1,3-diol
PubChem CID71314276
Molecular FormulaC3H7BrO2
Molecular Weight159.02 g/mol
Exact Mass157.99
IUPAC Name2-bromo-1,1,3,3-tetradeuteriopropane-1,3-diol
SMILES[2H]C([2H])(O)C(Br)C([2H])([2H])O
InChIInChI=1S/C3H7BrO2/c4-3(1-5)2-6/h3,5-6H,1-2H2/i1D2,2D2
InChIKeyHULFLYYUFHXCLJ-LNLMKGTHSA-N
XLogP-0.27
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.02
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,1,3,3-tetradeuteriopropane-1,3-diol?
The IUPAC name of 2-bromo-1,1,3,3-tetradeuteriopropane-1,3-diol (CID 71314276) is 2-bromo-1,1,3,3-tetradeuteriopropane-1,3-diol.
What is the SMILES notation for 2-bromo-1,1,3,3-tetradeuteriopropane-1,3-diol?
The canonical SMILES for 2-bromo-1,1,3,3-tetradeuteriopropane-1,3-diol is [2H]C([2H])(O)C(Br)C([2H])([2H])O.
What is the InChIKey of 2-bromo-1,1,3,3-tetradeuteriopropane-1,3-diol?
The InChIKey is HULFLYYUFHXCLJ-LNLMKGTHSA-N. The full InChI is InChI=1S/C3H7BrO2/c4-3(1-5)2-6/h3,5-6H,1-2H2/i1D2,2D2.
What are the key properties of 2-bromo-1,1,3,3-tetradeuteriopropane-1,3-diol?
2-bromo-1,1,3,3-tetradeuteriopropane-1,3-diol has a molecular weight of 159.02 g/mol, XLogP of -0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,1,3,3-tetradeuteriopropane-1,3-diol is sourced from PubChem (CID 71314276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).