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

C16H17NO — CID 10657635

IUPAC3-(3-methyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
SMILESCc1c(C2=CN3CCC2CC3)oc2ccccc12
InChIInChI=1S/C16H17NO/c1-11-13-4-2-3-5-15(13)18-16(11)14-10-17-8-6-12(14)7-9-17/h2-5,10,12H,6-9H2,1H3
InChIKeyAESSYHBGSGYEPG-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.81
Rot. Bonds1

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

3-(3-methyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene (PubChem CID 10657635) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-(3-methyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name3-(3-methyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
PubChem CID10657635
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name3-(3-methyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
SMILESCc1c(C2=CN3CCC2CC3)oc2ccccc12
InChIInChI=1S/C16H17NO/c1-11-13-4-2-3-5-15(13)18-16(11)14-10-17-8-6-12(14)7-9-17/h2-5,10,12H,6-9H2,1H3
InChIKeyAESSYHBGSGYEPG-UHFFFAOYSA-N
XLogP3.81
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene?
The IUPAC name of 3-(3-methyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene (CID 10657635) is 3-(3-methyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 3-(3-methyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 3-(3-methyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene is Cc1c(C2=CN3CCC2CC3)oc2ccccc12.
What is the InChIKey of 3-(3-methyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene?
The InChIKey is AESSYHBGSGYEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-11-13-4-2-3-5-15(13)18-16(11)14-10-17-8-6-12(14)7-9-17/h2-5,10,12H,6-9H2,1H3.
What are the key properties of 3-(3-methyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene?
3-(3-methyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene has a molecular weight of 239.32 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 10657635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).