4-(iodomethyl)-1-azabicyclo[2.2.2]octane

C8H14IN — CID 579880

IUPAC4-(iodomethyl)-1-azabicyclo[2.2.2]octane
SMILESICC12CCN(CC1)CC2
InChIInChI=1S/C8H14IN/c9-7-8-1-4-10(5-2-8)6-3-8/h1-7H2
InChIKeyAXSAGINOFYWIQV-UHFFFAOYSA-N
MW251.11 g/mol
LogP1.91
Rot. Bonds1

About 4-(iodomethyl)-1-azabicyclo[2.2.2]octane

4-(iodomethyl)-1-azabicyclo[2.2.2]octane (PubChem CID 579880) has the molecular formula C8H14IN and a molecular weight of 251.11 g/mol. Its IUPAC name is 4-(iodomethyl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-(iodomethyl)-1-azabicyclo[2.2.2]octane
PubChem CID579880
Molecular FormulaC8H14IN
Molecular Weight251.11 g/mol
Exact Mass251.02
IUPAC Name4-(iodomethyl)-1-azabicyclo[2.2.2]octane
SMILESICC12CCN(CC1)CC2
InChIInChI=1S/C8H14IN/c9-7-8-1-4-10(5-2-8)6-3-8/h1-7H2
InChIKeyAXSAGINOFYWIQV-UHFFFAOYSA-N
XLogP1.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 51.91
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 4-(iodomethyl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 4-(iodomethyl)-1-azabicyclo[2.2.2]octane (CID 579880) is 4-(iodomethyl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 4-(iodomethyl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 4-(iodomethyl)-1-azabicyclo[2.2.2]octane is ICC12CCN(CC1)CC2.
What is the InChIKey of 4-(iodomethyl)-1-azabicyclo[2.2.2]octane?
The InChIKey is AXSAGINOFYWIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14IN/c9-7-8-1-4-10(5-2-8)6-3-8/h1-7H2.
What are the key properties of 4-(iodomethyl)-1-azabicyclo[2.2.2]octane?
4-(iodomethyl)-1-azabicyclo[2.2.2]octane has a molecular weight of 251.11 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 579880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).