1-chloro-2-iodohexane

C6H12ClI — CID 12572122

IUPAC1-chloro-2-iodohexane
SMILESCCCCC(I)CCl
InChIInChI=1S/C6H12ClI/c1-2-3-4-6(8)5-7/h6H,2-5H2,1H3
InChIKeyOEWLCDZMRQLRQA-UHFFFAOYSA-N
MW246.52 g/mol
LogP3.22
Rot. Bonds4

About 1-chloro-2-iodohexane

1-chloro-2-iodohexane (PubChem CID 12572122) has the molecular formula C6H12ClI and a molecular weight of 246.52 g/mol. Its IUPAC name is 1-chloro-2-iodohexane.

Molecular Properties

Compound Name1-chloro-2-iodohexane
PubChem CID12572122
Molecular FormulaC6H12ClI
Molecular Weight246.52 g/mol
Exact Mass245.97
IUPAC Name1-chloro-2-iodohexane
SMILESCCCCC(I)CCl
InChIInChI=1S/C6H12ClI/c1-2-3-4-6(8)5-7/h6H,2-5H2,1H3
InChIKeyOEWLCDZMRQLRQA-UHFFFAOYSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.52
LogP ≤ 53.22
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'}

Analyze 1-chloro-2-iodohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-iodohexane?
The IUPAC name of 1-chloro-2-iodohexane (CID 12572122) is 1-chloro-2-iodohexane.
What is the SMILES notation for 1-chloro-2-iodohexane?
The canonical SMILES for 1-chloro-2-iodohexane is CCCCC(I)CCl.
What is the InChIKey of 1-chloro-2-iodohexane?
The InChIKey is OEWLCDZMRQLRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClI/c1-2-3-4-6(8)5-7/h6H,2-5H2,1H3.
What are the key properties of 1-chloro-2-iodohexane?
1-chloro-2-iodohexane has a molecular weight of 246.52 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-iodohexane is sourced from PubChem (CID 12572122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).