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

C16H13IN2O — CID 10547508

IUPAC2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-7-iodo-1-benzofuran-5-carbonitrile
SMILESN#Cc1cc(I)c2oc(C3=CN4CCC3CC4)cc2c1
InChIInChI=1S/C16H13IN2O/c17-14-6-10(8-18)5-12-7-15(20-16(12)14)13-9-19-3-1-11(13)2-4-19/h5-7,9,11H,1-4H2
InChIKeyLGCNGBKZRRQUBB-UHFFFAOYSA-N
MW376.20 g/mol
LogP3.98
Rot. Bonds1

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

2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-7-iodo-1-benzofuran-5-carbonitrile (PubChem CID 10547508) has the molecular formula C16H13IN2O and a molecular weight of 376.20 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-7-iodo-1-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-7-iodo-1-benzofuran-5-carbonitrile
PubChem CID10547508
Molecular FormulaC16H13IN2O
Molecular Weight376.20 g/mol
Exact Mass376.01
IUPAC Name2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-7-iodo-1-benzofuran-5-carbonitrile
SMILESN#Cc1cc(I)c2oc(C3=CN4CCC3CC4)cc2c1
InChIInChI=1S/C16H13IN2O/c17-14-6-10(8-18)5-12-7-15(20-16(12)14)13-9-19-3-1-11(13)2-4-19/h5-7,9,11H,1-4H2
InChIKeyLGCNGBKZRRQUBB-UHFFFAOYSA-N
XLogP3.98
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-7-iodo-1-benzofuran-5-carbonitrile 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 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-7-iodo-1-benzofuran-5-carbonitrile?
The IUPAC name of 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-7-iodo-1-benzofuran-5-carbonitrile (CID 10547508) is 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-7-iodo-1-benzofuran-5-carbonitrile.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-7-iodo-1-benzofuran-5-carbonitrile?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-7-iodo-1-benzofuran-5-carbonitrile is N#Cc1cc(I)c2oc(C3=CN4CCC3CC4)cc2c1.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-7-iodo-1-benzofuran-5-carbonitrile?
The InChIKey is LGCNGBKZRRQUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN2O/c17-14-6-10(8-18)5-12-7-15(20-16(12)14)13-9-19-3-1-11(13)2-4-19/h5-7,9,11H,1-4H2.
What are the key properties of 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-7-iodo-1-benzofuran-5-carbonitrile?
2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-7-iodo-1-benzofuran-5-carbonitrile has a molecular weight of 376.20 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 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)-7-iodo-1-benzofuran-5-carbonitrile is sourced from PubChem (CID 10547508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).