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

C16H18NO+ — CID 10429011

IUPAC3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]oct-2-ene
SMILESC[N+]12C=C(c3cc4ccccc4o3)C(CC1)CC2
InChIInChI=1S/C16H18NO/c1-17-8-6-12(7-9-17)14(11-17)16-10-13-4-2-3-5-15(13)18-16/h2-5,10-12H,6-9H2,1H3/q+1
InChIKeyBJUQLFXRXSMDCM-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.64
Rot. Bonds1

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

3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]oct-2-ene (PubChem CID 10429011) has the molecular formula C16H18NO+ and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]oct-2-ene
PubChem CID10429011
Molecular FormulaC16H18NO+
Molecular Weight240.33 g/mol
Exact Mass240.14
IUPAC Name3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]oct-2-ene
SMILESC[N+]12C=C(c3cc4ccccc4o3)C(CC1)CC2
InChIInChI=1S/C16H18NO/c1-17-8-6-12(7-9-17)14(11-17)16-10-13-4-2-3-5-15(13)18-16/h2-5,10-12H,6-9H2,1H3/q+1
InChIKeyBJUQLFXRXSMDCM-UHFFFAOYSA-N
XLogP3.64
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 53.64
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]oct-2-ene?
The IUPAC name of 3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]oct-2-ene (CID 10429011) is 3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]oct-2-ene is C[N+]12C=C(c3cc4ccccc4o3)C(CC1)CC2.
What is the InChIKey of 3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]oct-2-ene?
The InChIKey is BJUQLFXRXSMDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18NO/c1-17-8-6-12(7-9-17)14(11-17)16-10-13-4-2-3-5-15(13)18-16/h2-5,10-12H,6-9H2,1H3/q+1.
What are the key properties of 3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]oct-2-ene?
3-(1-benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]oct-2-ene has a molecular weight of 240.33 g/mol, XLogP of 3.64, 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]oct-2-ene is sourced from PubChem (CID 10429011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).