1-iodo-2-methylcyclohexane

C7H13I — CID 527569

IUPAC1-iodo-2-methylcyclohexane
SMILESCC1CCCCC1I
InChIInChI=1S/C7H13I/c1-6-4-2-3-5-7(6)8/h6-7H,2-5H2,1H3
InChIKeyYAGDYJMIKDUXJQ-UHFFFAOYSA-N
MW224.08 g/mol
LogP3.00
Rot. Bonds

About 1-iodo-2-methylcyclohexane

1-iodo-2-methylcyclohexane (PubChem CID 527569) has the molecular formula C7H13I and a molecular weight of 224.08 g/mol. Its IUPAC name is 1-iodo-2-methylcyclohexane.

Molecular Properties

Compound Name1-iodo-2-methylcyclohexane
PubChem CID527569
Molecular FormulaC7H13I
Molecular Weight224.08 g/mol
Exact Mass224.01
IUPAC Name1-iodo-2-methylcyclohexane
SMILESCC1CCCCC1I
InChIInChI=1S/C7H13I/c1-6-4-2-3-5-7(6)8/h6-7H,2-5H2,1H3
InChIKeyYAGDYJMIKDUXJQ-UHFFFAOYSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.08
LogP ≤ 53.00
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-iodo-2-methylcyclohexane 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-iodo-2-methylcyclohexane?
The IUPAC name of 1-iodo-2-methylcyclohexane (CID 527569) is 1-iodo-2-methylcyclohexane.
What is the SMILES notation for 1-iodo-2-methylcyclohexane?
The canonical SMILES for 1-iodo-2-methylcyclohexane is CC1CCCCC1I.
What is the InChIKey of 1-iodo-2-methylcyclohexane?
The InChIKey is YAGDYJMIKDUXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13I/c1-6-4-2-3-5-7(6)8/h6-7H,2-5H2,1H3.
What are the key properties of 1-iodo-2-methylcyclohexane?
1-iodo-2-methylcyclohexane has a molecular weight of 224.08 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-methylcyclohexane is sourced from PubChem (CID 527569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).