1-bromo-3-chloro(1,2,3-13C3)propane

C3H6BrCl — CID 71309425

IUPAC1-bromo-3-chloro(1,2,3-13C3)propane
SMILESCl[13CH2][13CH2][13CH2]Br
InChIInChI=1S/C3H6BrCl/c4-2-1-3-5/h1-3H2/i1+1,2+1,3+1
InChIKeyMFESCIUQSIBMSM-VMIGTVKRSA-N
MW160.42 g/mol
LogP2.01
Rot. Bonds2

About 1-bromo-3-chloro(1,2,3-13C3)propane

1-bromo-3-chloro(1,2,3-13C3)propane (PubChem CID 71309425) has the molecular formula C3H6BrCl and a molecular weight of 160.42 g/mol. Its IUPAC name is 1-bromo-3-chloro(1,2,3-13C3)propane.

Molecular Properties

Compound Name1-bromo-3-chloro(1,2,3-13C3)propane
PubChem CID71309425
Molecular FormulaC3H6BrCl
Molecular Weight160.42 g/mol
Exact Mass158.94
IUPAC Name1-bromo-3-chloro(1,2,3-13C3)propane
SMILESCl[13CH2][13CH2][13CH2]Br
InChIInChI=1S/C3H6BrCl/c4-2-1-3-5/h1-3H2/i1+1,2+1,3+1
InChIKeyMFESCIUQSIBMSM-VMIGTVKRSA-N
XLogP2.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.42
LogP ≤ 52.01
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-3-chloro(1,2,3-13C3)propane?
The IUPAC name of 1-bromo-3-chloro(1,2,3-13C3)propane (CID 71309425) is 1-bromo-3-chloro(1,2,3-13C3)propane.
What is the SMILES notation for 1-bromo-3-chloro(1,2,3-13C3)propane?
The canonical SMILES for 1-bromo-3-chloro(1,2,3-13C3)propane is Cl[13CH2][13CH2][13CH2]Br.
What is the InChIKey of 1-bromo-3-chloro(1,2,3-13C3)propane?
The InChIKey is MFESCIUQSIBMSM-VMIGTVKRSA-N. The full InChI is InChI=1S/C3H6BrCl/c4-2-1-3-5/h1-3H2/i1+1,2+1,3+1.
What are the key properties of 1-bromo-3-chloro(1,2,3-13C3)propane?
1-bromo-3-chloro(1,2,3-13C3)propane has a molecular weight of 160.42 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro(1,2,3-13C3)propane is sourced from PubChem (CID 71309425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).