bromo(1,2-13C2)ethane;2-bromo-1,1,1-trideuterioethane

C4H10Br2 — CID 129180180

IUPACbromo(1,2-13C2)ethane;2-bromo-1,1,1-trideuterioethane
SMILES[13CH3][13CH2]Br.[2H]C([2H])([2H])CBr
InChIInChI=1S/2C2H5Br/c2*1-2-3/h2*2H2,1H3/i1+1,2+1;1D3
InChIKeyXJGCEMIMYVXCTC-MKEHKGSFSA-N
MW222.94 g/mol
LogP2.80
Rot. Bonds1

About bromo(1,2-13C2)ethane;2-bromo-1,1,1-trideuterioethane

bromo(1,2-13C2)ethane;2-bromo-1,1,1-trideuterioethane (PubChem CID 129180180) has the molecular formula C4H10Br2 and a molecular weight of 222.94 g/mol. Its IUPAC name is bromo(1,2-13C2)ethane;2-bromo-1,1,1-trideuterioethane.

Molecular Properties

Compound Namebromo(1,2-13C2)ethane;2-bromo-1,1,1-trideuterioethane
PubChem CID129180180
Molecular FormulaC4H10Br2
Molecular Weight222.94 g/mol
Exact Mass220.94
IUPAC Namebromo(1,2-13C2)ethane;2-bromo-1,1,1-trideuterioethane
SMILES[13CH3][13CH2]Br.[2H]C([2H])([2H])CBr
InChIInChI=1S/2C2H5Br/c2*1-2-3/h2*2H2,1H3/i1+1,2+1;1D3
InChIKeyXJGCEMIMYVXCTC-MKEHKGSFSA-N
XLogP2.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.94
LogP ≤ 52.80
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 bromo(1,2-13C2)ethane;2-bromo-1,1,1-trideuterioethane?
The IUPAC name of bromo(1,2-13C2)ethane;2-bromo-1,1,1-trideuterioethane (CID 129180180) is bromo(1,2-13C2)ethane;2-bromo-1,1,1-trideuterioethane.
What is the SMILES notation for bromo(1,2-13C2)ethane;2-bromo-1,1,1-trideuterioethane?
The canonical SMILES for bromo(1,2-13C2)ethane;2-bromo-1,1,1-trideuterioethane is [13CH3][13CH2]Br.[2H]C([2H])([2H])CBr.
What is the InChIKey of bromo(1,2-13C2)ethane;2-bromo-1,1,1-trideuterioethane?
The InChIKey is XJGCEMIMYVXCTC-MKEHKGSFSA-N. The full InChI is InChI=1S/2C2H5Br/c2*1-2-3/h2*2H2,1H3/i1+1,2+1;1D3.
What are the key properties of bromo(1,2-13C2)ethane;2-bromo-1,1,1-trideuterioethane?
bromo(1,2-13C2)ethane;2-bromo-1,1,1-trideuterioethane has a molecular weight of 222.94 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromo(1,2-13C2)ethane;2-bromo-1,1,1-trideuterioethane is sourced from PubChem (CID 129180180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).