3-(5-nitro-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene

C15H14N2O3 — CID 10754495

IUPAC3-(5-nitro-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
SMILESO=[N+]([O-])c1ccc2oc(C3=CN4CCC3CC4)cc2c1
InChIInChI=1S/C15H14N2O3/c18-17(19)12-1-2-14-11(7-12)8-15(20-14)13-9-16-5-3-10(13)4-6-16/h1-2,7-10H,3-6H2
InChIKeyHCVAFIOQGLGPAZ-UHFFFAOYSA-N
MW270.29 g/mol
LogP3.41
Rot. Bonds2

About 3-(5-nitro-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene

3-(5-nitro-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene (PubChem CID 10754495) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-(5-nitro-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name3-(5-nitro-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
PubChem CID10754495
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name3-(5-nitro-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
SMILESO=[N+]([O-])c1ccc2oc(C3=CN4CCC3CC4)cc2c1
InChIInChI=1S/C15H14N2O3/c18-17(19)12-1-2-14-11(7-12)8-15(20-14)13-9-16-5-3-10(13)4-6-16/h1-2,7-10H,3-6H2
InChIKeyHCVAFIOQGLGPAZ-UHFFFAOYSA-N
XLogP3.41
TPSA59.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-nitro-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene?
The IUPAC name of 3-(5-nitro-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene (CID 10754495) is 3-(5-nitro-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 3-(5-nitro-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 3-(5-nitro-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene is O=[N+]([O-])c1ccc2oc(C3=CN4CCC3CC4)cc2c1.
What is the InChIKey of 3-(5-nitro-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene?
The InChIKey is HCVAFIOQGLGPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c18-17(19)12-1-2-14-11(7-12)8-15(20-14)13-9-16-5-3-10(13)4-6-16/h1-2,7-10H,3-6H2.
What are the key properties of 3-(5-nitro-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene?
3-(5-nitro-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene has a molecular weight of 270.29 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitro-1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 10754495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).