2-(2-iodoethyl)-2-azabicyclo[2.2.2]octane

C9H16IN — CID 131104617

IUPAC2-(2-iodoethyl)-2-azabicyclo[2.2.2]octane
SMILESICCN1CC2CCC1CC2
InChIInChI=1S/C9H16IN/c10-5-6-11-7-8-1-3-9(11)4-2-8/h8-9H,1-7H2
InChIKeyDWIHHHYELYOZPE-UHFFFAOYSA-N
MW265.14 g/mol
LogP2.30
Rot. Bonds2

About 2-(2-iodoethyl)-2-azabicyclo[2.2.2]octane

2-(2-iodoethyl)-2-azabicyclo[2.2.2]octane (PubChem CID 131104617) has the molecular formula C9H16IN and a molecular weight of 265.14 g/mol. Its IUPAC name is 2-(2-iodoethyl)-2-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-(2-iodoethyl)-2-azabicyclo[2.2.2]octane
PubChem CID131104617
Molecular FormulaC9H16IN
Molecular Weight265.14 g/mol
Exact Mass265.03
IUPAC Name2-(2-iodoethyl)-2-azabicyclo[2.2.2]octane
SMILESICCN1CC2CCC1CC2
InChIInChI=1S/C9H16IN/c10-5-6-11-7-8-1-3-9(11)4-2-8/h8-9H,1-7H2
InChIKeyDWIHHHYELYOZPE-UHFFFAOYSA-N
XLogP2.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.14
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(2-iodoethyl)-2-azabicyclo[2.2.2]octane?
The IUPAC name of 2-(2-iodoethyl)-2-azabicyclo[2.2.2]octane (CID 131104617) is 2-(2-iodoethyl)-2-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-(2-iodoethyl)-2-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-(2-iodoethyl)-2-azabicyclo[2.2.2]octane is ICCN1CC2CCC1CC2.
What is the InChIKey of 2-(2-iodoethyl)-2-azabicyclo[2.2.2]octane?
The InChIKey is DWIHHHYELYOZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16IN/c10-5-6-11-7-8-1-3-9(11)4-2-8/h8-9H,1-7H2.
What are the key properties of 2-(2-iodoethyl)-2-azabicyclo[2.2.2]octane?
2-(2-iodoethyl)-2-azabicyclo[2.2.2]octane has a molecular weight of 265.14 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodoethyl)-2-azabicyclo[2.2.2]octane is sourced from PubChem (CID 131104617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).