2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-5-carbaldehyde

C16H15NO2 — CID 10491094

IUPAC2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-5-carbaldehyde
SMILESO=Cc1ccc2oc(C3=CN4CCC3CC4)cc2c1
InChIInChI=1S/C16H15NO2/c18-10-11-1-2-15-13(7-11)8-16(19-15)14-9-17-5-3-12(14)4-6-17/h1-2,7-10,12H,3-6H2
InChIKeyRSMOYRFTQUYBTP-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.31
Rot. Bonds2

About 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-5-carbaldehyde

2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-5-carbaldehyde (PubChem CID 10491094) 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-5-carbaldehyde.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-5-carbaldehyde
PubChem CID10491094
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-5-carbaldehyde
SMILESO=Cc1ccc2oc(C3=CN4CCC3CC4)cc2c1
InChIInChI=1S/C16H15NO2/c18-10-11-1-2-15-13(7-11)8-16(19-15)14-9-17-5-3-12(14)4-6-17/h1-2,7-10,12H,3-6H2
InChIKeyRSMOYRFTQUYBTP-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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Related Compounds

1-(4-Benzofuran-5-yl-but-3-ynyl)-4-phenyl-1,2,3,6-tetrahydro-pyridine
CID 10782455
4-[2-(1-Azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-yl]phenol
CID 10754304
Methyl 3-[2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furan-3-yl]benzoate
CID 44349519
3-(3-Phenylfuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
CID 9794960
3-(Benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
CID 9859365
3-Benzofuran-3-yl-1-aza-bicyclo[2.2.2]oct-2-ene
CID 10466231
2-(1-Azabicyclo[2.2.2]oct-2-en-3-yl)-7-iodo-1-benzofuran-5-carbonitrile
CID 10547508
3-(4-Phenylfuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
CID 10658402
3-(5-Phenylfuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
CID 10729440
[2-(1-Azabicyclo[2.2.2]oct-2-en-3-yl)-5-iodo-1-benzofuran-7-yl]methanol
CID 10809840
3-(1-Benzofuran-2-yl)-1-methyl-1-azoniabicyclo[2.2.2]oct-2-ene
CID 10429011
(2-Benzofuran-5-yl-ethyl)-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10497996

Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-5-carbaldehyde?
The IUPAC name of 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-5-carbaldehyde (CID 10491094) is 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-5-carbaldehyde.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-5-carbaldehyde?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-5-carbaldehyde is O=Cc1ccc2oc(C3=CN4CCC3CC4)cc2c1.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-5-carbaldehyde?
The InChIKey is RSMOYRFTQUYBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c18-10-11-1-2-15-13(7-11)8-16(19-15)14-9-17-5-3-12(14)4-6-17/h1-2,7-10,12H,3-6H2.
What are the key properties of 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-5-carbaldehyde?
2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1-benzofuran-5-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-5-carbaldehyde is sourced from PubChem (CID 10491094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).