3-bromo-1,1,2,3,3-pentadeuteriopropane-1,2-diol

C3H7BrO2 — CID 71314275

IUPAC3-bromo-1,1,2,3,3-pentadeuteriopropane-1,2-diol
SMILES[2H]C([2H])(O)C([2H])(O)C([2H])([2H])Br
InChIInChI=1S/C3H7BrO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/i1D2,2D2,3D
InChIKeySIBFQOUHOCRXDL-UXXIZXEISA-N
MW160.02 g/mol
LogP-0.27
Rot. Bonds2

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

3-bromo-1,1,2,3,3-pentadeuteriopropane-1,2-diol (PubChem CID 71314275) has the molecular formula C3H7BrO2 and a molecular weight of 160.02 g/mol. Its IUPAC name is 3-bromo-1,1,2,3,3-pentadeuteriopropane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1,1,2,3,3-pentadeuteriopropane-1,2-diol
PubChem CID71314275
Molecular FormulaC3H7BrO2
Molecular Weight160.02 g/mol
Exact Mass158.99
IUPAC Name3-bromo-1,1,2,3,3-pentadeuteriopropane-1,2-diol
SMILES[2H]C([2H])(O)C([2H])(O)C([2H])([2H])Br
InChIInChI=1S/C3H7BrO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/i1D2,2D2,3D
InChIKeySIBFQOUHOCRXDL-UXXIZXEISA-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 ≤ 500160.02
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 3-bromo-1,1,2,3,3-pentadeuteriopropane-1,2-diol?
The IUPAC name of 3-bromo-1,1,2,3,3-pentadeuteriopropane-1,2-diol (CID 71314275) is 3-bromo-1,1,2,3,3-pentadeuteriopropane-1,2-diol.
What is the SMILES notation for 3-bromo-1,1,2,3,3-pentadeuteriopropane-1,2-diol?
The canonical SMILES for 3-bromo-1,1,2,3,3-pentadeuteriopropane-1,2-diol is [2H]C([2H])(O)C([2H])(O)C([2H])([2H])Br.
What is the InChIKey of 3-bromo-1,1,2,3,3-pentadeuteriopropane-1,2-diol?
The InChIKey is SIBFQOUHOCRXDL-UXXIZXEISA-N. The full InChI is InChI=1S/C3H7BrO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/i1D2,2D2,3D.
What are the key properties of 3-bromo-1,1,2,3,3-pentadeuteriopropane-1,2-diol?
3-bromo-1,1,2,3,3-pentadeuteriopropane-1,2-diol has a molecular weight of 160.02 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 3-bromo-1,1,2,3,3-pentadeuteriopropane-1,2-diol is sourced from PubChem (CID 71314275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).