2-iodo-2,5,5-trimethylspiro[2.3]hexane

C9H15I — CID 71028526

IUPAC2-iodo-2,5,5-trimethylspiro[2.3]hexane
SMILESCC1(C)CC2(C1)CC2(C)I
InChIInChI=1S/C9H15I/c1-7(2)4-9(5-7)6-8(9,3)10/h4-6H2,1-3H3
InChIKeySKSRJSCNUYFTPI-UHFFFAOYSA-N
MW250.12 g/mol
LogP3.39
Rot. Bonds

About 2-iodo-2,5,5-trimethylspiro[2.3]hexane

2-iodo-2,5,5-trimethylspiro[2.3]hexane (PubChem CID 71028526) has the molecular formula C9H15I and a molecular weight of 250.12 g/mol. Its IUPAC name is 2-iodo-2,5,5-trimethylspiro[2.3]hexane.

Molecular Properties

Compound Name2-iodo-2,5,5-trimethylspiro[2.3]hexane
PubChem CID71028526
Molecular FormulaC9H15I
Molecular Weight250.12 g/mol
Exact Mass250.02
IUPAC Name2-iodo-2,5,5-trimethylspiro[2.3]hexane
SMILESCC1(C)CC2(C1)CC2(C)I
InChIInChI=1S/C9H15I/c1-7(2)4-9(5-7)6-8(9,3)10/h4-6H2,1-3H3
InChIKeySKSRJSCNUYFTPI-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 53.39
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 2-iodo-2,5,5-trimethylspiro[2.3]hexane?
The IUPAC name of 2-iodo-2,5,5-trimethylspiro[2.3]hexane (CID 71028526) is 2-iodo-2,5,5-trimethylspiro[2.3]hexane.
What is the SMILES notation for 2-iodo-2,5,5-trimethylspiro[2.3]hexane?
The canonical SMILES for 2-iodo-2,5,5-trimethylspiro[2.3]hexane is CC1(C)CC2(C1)CC2(C)I.
What is the InChIKey of 2-iodo-2,5,5-trimethylspiro[2.3]hexane?
The InChIKey is SKSRJSCNUYFTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15I/c1-7(2)4-9(5-7)6-8(9,3)10/h4-6H2,1-3H3.
What are the key properties of 2-iodo-2,5,5-trimethylspiro[2.3]hexane?
2-iodo-2,5,5-trimethylspiro[2.3]hexane has a molecular weight of 250.12 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-2,5,5-trimethylspiro[2.3]hexane is sourced from PubChem (CID 71028526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).