1,2-diiodo-4-methylpentane

C6H12I2 — CID 13082779

IUPAC1,2-diiodo-4-methylpentane
SMILESCC(C)CC(I)CI
InChIInChI=1S/C6H12I2/c1-5(2)3-6(8)4-7/h5-6H,3-4H2,1-2H3
InChIKeyLZHYKWNXISUDNA-UHFFFAOYSA-N
MW337.97 g/mol
LogP3.27
Rot. Bonds3

About 1,2-diiodo-4-methylpentane

1,2-diiodo-4-methylpentane (PubChem CID 13082779) has the molecular formula C6H12I2 and a molecular weight of 337.97 g/mol. Its IUPAC name is 1,2-diiodo-4-methylpentane.

Molecular Properties

Compound Name1,2-diiodo-4-methylpentane
PubChem CID13082779
Molecular FormulaC6H12I2
Molecular Weight337.97 g/mol
Exact Mass337.90
IUPAC Name1,2-diiodo-4-methylpentane
SMILESCC(C)CC(I)CI
InChIInChI=1S/C6H12I2/c1-5(2)3-6(8)4-7/h5-6H,3-4H2,1-2H3
InChIKeyLZHYKWNXISUDNA-UHFFFAOYSA-N
XLogP3.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.97
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-diiodo-4-methylpentane?
The IUPAC name of 1,2-diiodo-4-methylpentane (CID 13082779) is 1,2-diiodo-4-methylpentane.
What is the SMILES notation for 1,2-diiodo-4-methylpentane?
The canonical SMILES for 1,2-diiodo-4-methylpentane is CC(C)CC(I)CI.
What is the InChIKey of 1,2-diiodo-4-methylpentane?
The InChIKey is LZHYKWNXISUDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12I2/c1-5(2)3-6(8)4-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 1,2-diiodo-4-methylpentane?
1,2-diiodo-4-methylpentane has a molecular weight of 337.97 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diiodo-4-methylpentane is sourced from PubChem (CID 13082779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).