1,2-dichloro(1,2,3-13C3)propane

C3H6Cl2 — CID 71309283

IUPAC1,2-dichloro(1,2,3-13C3)propane
SMILES[13CH3][13CH](Cl)[13CH2]Cl
InChIInChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/i1+1,2+1,3+1
InChIKeyKNKRKFALVUDBJE-VMIGTVKRSA-N
MW115.96 g/mol
LogP1.85
Rot. Bonds1

About 1,2-dichloro(1,2,3-13C3)propane

1,2-dichloro(1,2,3-13C3)propane (PubChem CID 71309283) has the molecular formula C3H6Cl2 and a molecular weight of 115.96 g/mol. Its IUPAC name is 1,2-dichloro(1,2,3-13C3)propane.

Molecular Properties

Compound Name1,2-dichloro(1,2,3-13C3)propane
PubChem CID71309283
Molecular FormulaC3H6Cl2
Molecular Weight115.96 g/mol
Exact Mass114.99
IUPAC Name1,2-dichloro(1,2,3-13C3)propane
SMILES[13CH3][13CH](Cl)[13CH2]Cl
InChIInChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/i1+1,2+1,3+1
InChIKeyKNKRKFALVUDBJE-VMIGTVKRSA-N
XLogP1.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.96
LogP ≤ 51.85
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 1,2-dichloro(1,2,3-13C3)propane?
The IUPAC name of 1,2-dichloro(1,2,3-13C3)propane (CID 71309283) is 1,2-dichloro(1,2,3-13C3)propane.
What is the SMILES notation for 1,2-dichloro(1,2,3-13C3)propane?
The canonical SMILES for 1,2-dichloro(1,2,3-13C3)propane is [13CH3][13CH](Cl)[13CH2]Cl.
What is the InChIKey of 1,2-dichloro(1,2,3-13C3)propane?
The InChIKey is KNKRKFALVUDBJE-VMIGTVKRSA-N. The full InChI is InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/i1+1,2+1,3+1.
What are the key properties of 1,2-dichloro(1,2,3-13C3)propane?
1,2-dichloro(1,2,3-13C3)propane has a molecular weight of 115.96 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro(1,2,3-13C3)propane is sourced from PubChem (CID 71309283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).