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

C3H7Br — CID 87158704

IUPAC3-bromo-1,1,1,2,2-pentadeuteriopropane
SMILES[2H]C([2H])([2H])C([2H])([2H])CBr
InChIInChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3/i1D3,2D2
InChIKeyCYNYIHKIEHGYOZ-ZBJDZAJPSA-N
MW128.02 g/mol
LogP1.79
Rot. Bonds2

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

3-bromo-1,1,1,2,2-pentadeuteriopropane (PubChem CID 87158704) has the molecular formula C3H7Br and a molecular weight of 128.02 g/mol. Its IUPAC name is 3-bromo-1,1,1,2,2-pentadeuteriopropane.

Molecular Properties

Compound Name3-bromo-1,1,1,2,2-pentadeuteriopropane
PubChem CID87158704
Molecular FormulaC3H7Br
Molecular Weight128.02 g/mol
Exact Mass127.00
IUPAC Name3-bromo-1,1,1,2,2-pentadeuteriopropane
SMILES[2H]C([2H])([2H])C([2H])([2H])CBr
InChIInChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3/i1D3,2D2
InChIKeyCYNYIHKIEHGYOZ-ZBJDZAJPSA-N
XLogP1.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.02
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-1,1,1,2,2-pentadeuteriopropane?
The IUPAC name of 3-bromo-1,1,1,2,2-pentadeuteriopropane (CID 87158704) is 3-bromo-1,1,1,2,2-pentadeuteriopropane.
What is the SMILES notation for 3-bromo-1,1,1,2,2-pentadeuteriopropane?
The canonical SMILES for 3-bromo-1,1,1,2,2-pentadeuteriopropane is [2H]C([2H])([2H])C([2H])([2H])CBr.
What is the InChIKey of 3-bromo-1,1,1,2,2-pentadeuteriopropane?
The InChIKey is CYNYIHKIEHGYOZ-ZBJDZAJPSA-N. The full InChI is InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3/i1D3,2D2.
What are the key properties of 3-bromo-1,1,1,2,2-pentadeuteriopropane?
3-bromo-1,1,1,2,2-pentadeuteriopropane has a molecular weight of 128.02 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,1,1,2,2-pentadeuteriopropane is sourced from PubChem (CID 87158704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).