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

C15H22N2O — CID 162524250

IUPACethane;5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one
SMILESCC.CN1C2C=CC(CC2)C1c1ccc(=O)[nH]c1
InChIInChI=1S/C13H16N2O.C2H6/c1-15-11-5-2-9(3-6-11)13(15)10-4-7-12(16)14-8-10;1-2/h2,4-5,7-9,11,13H,3,6H2,1H3,(H,14,16);1-2H3
InChIKeyFCJMMZUAHPPNJJ-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.72
Rot. Bonds1

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

ethane;5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one (PubChem CID 162524250) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is ethane;5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Nameethane;5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one
PubChem CID162524250
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Nameethane;5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one
SMILESCC.CN1C2C=CC(CC2)C1c1ccc(=O)[nH]c1
InChIInChI=1S/C13H16N2O.C2H6/c1-15-11-5-2-9(3-6-11)13(15)10-4-7-12(16)14-8-10;1-2/h2,4-5,7-9,11,13H,3,6H2,1H3,(H,14,16);1-2H3
InChIKeyFCJMMZUAHPPNJJ-UHFFFAOYSA-N
XLogP2.72
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.72
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 ethane;5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one?
The IUPAC name of ethane;5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one (CID 162524250) is ethane;5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one.
What is the SMILES notation for ethane;5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one?
The canonical SMILES for ethane;5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one is CC.CN1C2C=CC(CC2)C1c1ccc(=O)[nH]c1.
What is the InChIKey of ethane;5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one?
The InChIKey is FCJMMZUAHPPNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O.C2H6/c1-15-11-5-2-9(3-6-11)13(15)10-4-7-12(16)14-8-10;1-2/h2,4-5,7-9,11,13H,3,6H2,1H3,(H,14,16);1-2H3.
What are the key properties of ethane;5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one?
ethane;5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one has a molecular weight of 246.35 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)-1H-pyridin-2-one is sourced from PubChem (CID 162524250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).