1-bromo(2,3-13C2)propane

C3H7Br — CID 71309426

IUPAC1-bromo(2,3-13C2)propane
SMILES[13CH3][13CH2]CBr
InChIInChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3/i1+1,2+1
InChIKeyCYNYIHKIEHGYOZ-ZDOIIHCHSA-N
MW124.98 g/mol
LogP1.79
Rot. Bonds1

About 1-bromo(2,3-13C2)propane

1-bromo(2,3-13C2)propane (PubChem CID 71309426) has the molecular formula C3H7Br and a molecular weight of 124.98 g/mol. Its IUPAC name is 1-bromo(2,3-13C2)propane.

Molecular Properties

Compound Name1-bromo(2,3-13C2)propane
PubChem CID71309426
Molecular FormulaC3H7Br
Molecular Weight124.98 g/mol
Exact Mass123.98
IUPAC Name1-bromo(2,3-13C2)propane
SMILES[13CH3][13CH2]CBr
InChIInChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3/i1+1,2+1
InChIKeyCYNYIHKIEHGYOZ-ZDOIIHCHSA-N
XLogP1.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.98
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 1-bromo(2,3-13C2)propane?
The IUPAC name of 1-bromo(2,3-13C2)propane (CID 71309426) is 1-bromo(2,3-13C2)propane.
What is the SMILES notation for 1-bromo(2,3-13C2)propane?
The canonical SMILES for 1-bromo(2,3-13C2)propane is [13CH3][13CH2]CBr.
What is the InChIKey of 1-bromo(2,3-13C2)propane?
The InChIKey is CYNYIHKIEHGYOZ-ZDOIIHCHSA-N. The full InChI is InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3/i1+1,2+1.
What are the key properties of 1-bromo(2,3-13C2)propane?
1-bromo(2,3-13C2)propane has a molecular weight of 124.98 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo(2,3-13C2)propane is sourced from PubChem (CID 71309426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).