[2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-5-iodo-1-benzofuran-7-yl]methanol

C16H16INO2 — CID 10809840

IUPAC[2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-5-iodo-1-benzofuran-7-yl]methanol
SMILESOCc1cc(I)cc2cc(C3=CN4CCC3CC4)oc12
InChIInChI=1S/C16H16INO2/c17-13-5-11-7-15(20-16(11)12(6-13)9-19)14-8-18-3-1-10(14)2-4-18/h5-8,10,19H,1-4,9H2
InChIKeyATMXUFMBNANYLL-UHFFFAOYSA-N
MW381.21 g/mol
LogP3.60
Rot. Bonds2

About [2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-5-iodo-1-benzofuran-7-yl]methanol

[2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-5-iodo-1-benzofuran-7-yl]methanol (PubChem CID 10809840) has the molecular formula C16H16INO2 and a molecular weight of 381.21 g/mol. Its IUPAC name is [2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-5-iodo-1-benzofuran-7-yl]methanol.

Molecular Properties

Compound Name[2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-5-iodo-1-benzofuran-7-yl]methanol
PubChem CID10809840
Molecular FormulaC16H16INO2
Molecular Weight381.21 g/mol
Exact Mass381.02
IUPAC Name[2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-5-iodo-1-benzofuran-7-yl]methanol
SMILESOCc1cc(I)cc2cc(C3=CN4CCC3CC4)oc12
InChIInChI=1S/C16H16INO2/c17-13-5-11-7-15(20-16(11)12(6-13)9-19)14-8-18-3-1-10(14)2-4-18/h5-8,10,19H,1-4,9H2
InChIKeyATMXUFMBNANYLL-UHFFFAOYSA-N
XLogP3.60
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-5-iodo-1-benzofuran-7-yl]methanol?
The IUPAC name of [2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-5-iodo-1-benzofuran-7-yl]methanol (CID 10809840) is [2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-5-iodo-1-benzofuran-7-yl]methanol.
What is the SMILES notation for [2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-5-iodo-1-benzofuran-7-yl]methanol?
The canonical SMILES for [2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-5-iodo-1-benzofuran-7-yl]methanol is OCc1cc(I)cc2cc(C3=CN4CCC3CC4)oc12.
What is the InChIKey of [2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-5-iodo-1-benzofuran-7-yl]methanol?
The InChIKey is ATMXUFMBNANYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16INO2/c17-13-5-11-7-15(20-16(11)12(6-13)9-19)14-8-18-3-1-10(14)2-4-18/h5-8,10,19H,1-4,9H2.
What are the key properties of [2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-5-iodo-1-benzofuran-7-yl]methanol?
[2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-5-iodo-1-benzofuran-7-yl]methanol has a molecular weight of 381.21 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-5-iodo-1-benzofuran-7-yl]methanol is sourced from PubChem (CID 10809840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).