3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane

C16H20NO+ — CID 10339062

IUPAC3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane
SMILESC[N+]12CCC(CC1)C(c1cc3ccccc3o1)C2
InChIInChI=1S/C16H20NO/c1-17-8-6-12(7-9-17)14(11-17)16-10-13-4-2-3-5-15(13)18-16/h2-5,10,12,14H,6-9,11H2,1H3/q+1
InChIKeyPLVZRMUCFCYUKW-UHFFFAOYSA-N
MW242.34 g/mol
LogP3.39
Rot. Bonds1

About 3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane

3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane (PubChem CID 10339062) has the molecular formula C16H20NO+ and a molecular weight of 242.34 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane
PubChem CID10339062
Molecular FormulaC16H20NO+
Molecular Weight242.34 g/mol
Exact Mass242.15
IUPAC Name3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane
SMILESC[N+]12CCC(CC1)C(c1cc3ccccc3o1)C2
InChIInChI=1S/C16H20NO/c1-17-8-6-12(7-9-17)14(11-17)16-10-13-4-2-3-5-15(13)18-16/h2-5,10,12,14H,6-9,11H2,1H3/q+1
InChIKeyPLVZRMUCFCYUKW-UHFFFAOYSA-N
XLogP3.39
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane (CID 10339062) is 3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane is C[N+]12CCC(CC1)C(c1cc3ccccc3o1)C2.
What is the InChIKey of 3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane?
The InChIKey is PLVZRMUCFCYUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20NO/c1-17-8-6-12(7-9-17)14(11-17)16-10-13-4-2-3-5-15(13)18-16/h2-5,10,12,14H,6-9,11H2,1H3/q+1.
What are the key properties of 3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane?
3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane has a molecular weight of 242.34 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 10339062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).