3-iodobicyclo[3.1.1]heptane

C7H11I — CID 131854578

IUPAC3-iodobicyclo[3.1.1]heptane
SMILESIC1CC2CC(C1)C2
InChIInChI=1S/C7H11I/c8-7-3-5-1-6(2-5)4-7/h5-7H,1-4H2
InChIKeyQBBNHEZZPNGHKM-UHFFFAOYSA-N
MW222.07 g/mol
LogP2.61
Rot. Bonds

About 3-iodobicyclo[3.1.1]heptane

3-iodobicyclo[3.1.1]heptane (PubChem CID 131854578) has the molecular formula C7H11I and a molecular weight of 222.07 g/mol. Its IUPAC name is 3-iodobicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-iodobicyclo[3.1.1]heptane
PubChem CID131854578
Molecular FormulaC7H11I
Molecular Weight222.07 g/mol
Exact Mass221.99
IUPAC Name3-iodobicyclo[3.1.1]heptane
SMILESIC1CC2CC(C1)C2
InChIInChI=1S/C7H11I/c8-7-3-5-1-6(2-5)4-7/h5-7H,1-4H2
InChIKeyQBBNHEZZPNGHKM-UHFFFAOYSA-N
XLogP2.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.07
LogP ≤ 52.61
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 3-iodobicyclo[3.1.1]heptane 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 3-iodobicyclo[3.1.1]heptane?
The IUPAC name of 3-iodobicyclo[3.1.1]heptane (CID 131854578) is 3-iodobicyclo[3.1.1]heptane.
What is the SMILES notation for 3-iodobicyclo[3.1.1]heptane?
The canonical SMILES for 3-iodobicyclo[3.1.1]heptane is IC1CC2CC(C1)C2.
What is the InChIKey of 3-iodobicyclo[3.1.1]heptane?
The InChIKey is QBBNHEZZPNGHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11I/c8-7-3-5-1-6(2-5)4-7/h5-7H,1-4H2.
What are the key properties of 3-iodobicyclo[3.1.1]heptane?
3-iodobicyclo[3.1.1]heptane has a molecular weight of 222.07 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodobicyclo[3.1.1]heptane is sourced from PubChem (CID 131854578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).