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

C16H22NO+ — CID 15196354

IUPAC3-(2,3-dihydro-1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane
SMILESC[N+]12CCC(CC1)C(C1Cc3ccccc3O1)C2
InChIInChI=1S/C16H22NO/c1-17-8-6-12(7-9-17)14(11-17)16-10-13-4-2-3-5-15(13)18-16/h2-5,12,14,16H,6-11H2,1H3/q+1
InChIKeyNVLQLYXINYEGFX-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.48
Rot. Bonds1

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

3-(2,3-dihydro-1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane (PubChem CID 15196354) has the molecular formula C16H22NO+ and a molecular weight of 244.36 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane
PubChem CID15196354
Molecular FormulaC16H22NO+
Molecular Weight244.36 g/mol
Exact Mass244.17
IUPAC Name3-(2,3-dihydro-1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane
SMILESC[N+]12CCC(CC1)C(C1Cc3ccccc3O1)C2
InChIInChI=1S/C16H22NO/c1-17-8-6-12(7-9-17)14(11-17)16-10-13-4-2-3-5-15(13)18-16/h2-5,12,14,16H,6-11H2,1H3/q+1
InChIKeyNVLQLYXINYEGFX-UHFFFAOYSA-N
XLogP2.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.48
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-(2,3-dihydro-1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane (CID 15196354) is 3-(2,3-dihydro-1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 3-(2,3-dihydro-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-(2,3-dihydro-1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane?
The InChIKey is NVLQLYXINYEGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22NO/c1-17-8-6-12(7-9-17)14(11-17)16-10-13-4-2-3-5-15(13)18-16/h2-5,12,14,16H,6-11H2,1H3/q+1.
What are the key properties of 3-(2,3-dihydro-1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane?
3-(2,3-dihydro-1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane has a molecular weight of 244.36 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 15196354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).