5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one

C13H16N2O — CID 162524251

IUPAC5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one
SMILESCN1C2C=CC(CC2)C1c1ccc(=O)[nH]c1
InChIInChI=1S/C13H16N2O/c1-15-11-5-2-9(3-6-11)13(15)10-4-7-12(16)14-8-10/h2,4-5,7-9,11,13H,3,6H2,1H3,(H,14,16)
InChIKeyZTFLVMVJGHKLNO-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.70
Rot. Bonds1

About 5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one

5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one (PubChem CID 162524251) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one
PubChem CID162524251
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one
SMILESCN1C2C=CC(CC2)C1c1ccc(=O)[nH]c1
InChIInChI=1S/C13H16N2O/c1-15-11-5-2-9(3-6-11)13(15)10-4-7-12(16)14-8-10/h2,4-5,7-9,11,13H,3,6H2,1H3,(H,14,16)
InChIKeyZTFLVMVJGHKLNO-UHFFFAOYSA-N
XLogP1.70
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one?
The IUPAC name of 5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one (CID 162524251) is 5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one.
What is the SMILES notation for 5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one?
The canonical SMILES for 5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one is CN1C2C=CC(CC2)C1c1ccc(=O)[nH]c1.
What is the InChIKey of 5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one?
The InChIKey is ZTFLVMVJGHKLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-15-11-5-2-9(3-6-11)13(15)10-4-7-12(16)14-8-10/h2,4-5,7-9,11,13H,3,6H2,1H3,(H,14,16).
What are the key properties of 5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one?
5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one has a molecular weight of 216.28 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one is sourced from PubChem (CID 162524251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).