2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-7-carbaldehyde

C16H15NO2 — CID 10515035

IUPAC2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-7-carbaldehyde
SMILESO=Cc1cccc2cc(C3=CN4CCC3CC4)oc12
InChIInChI=1S/C16H15NO2/c18-10-13-3-1-2-12-8-15(19-16(12)13)14-9-17-6-4-11(14)5-7-17/h1-3,8-11H,4-7H2
InChIKeyKZLOJWPPQXXGJS-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.31
Rot. Bonds2

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

2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-7-carbaldehyde (PubChem CID 10515035) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-7-carbaldehyde.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-7-carbaldehyde
PubChem CID10515035
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-7-carbaldehyde
SMILESO=Cc1cccc2cc(C3=CN4CCC3CC4)oc12
InChIInChI=1S/C16H15NO2/c18-10-13-3-1-2-12-8-15(19-16(12)13)14-9-17-6-4-11(14)5-7-17/h1-3,8-11H,4-7H2
InChIKeyKZLOJWPPQXXGJS-UHFFFAOYSA-N
XLogP3.31
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-7-carbaldehyde?
The IUPAC name of 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-7-carbaldehyde (CID 10515035) is 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-7-carbaldehyde.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-7-carbaldehyde?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-7-carbaldehyde is O=Cc1cccc2cc(C3=CN4CCC3CC4)oc12.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-7-carbaldehyde?
The InChIKey is KZLOJWPPQXXGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c18-10-13-3-1-2-12-8-15(19-16(12)13)14-9-17-6-4-11(14)5-7-17/h1-3,8-11H,4-7H2.
What are the key properties of 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-7-carbaldehyde?
2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-7-carbaldehyde has a molecular weight of 253.30 g/mol, XLogP of 3.31, 2 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)-1-benzofuran-7-carbaldehyde is sourced from PubChem (CID 10515035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).