(2Z)-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one

C13H14N2O — CID 829155

IUPAC(2Z)-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1/C(=C/c2ccncc2)N2CCC1CC2
InChIInChI=1S/C13H14N2O/c16-13-11-3-7-15(8-4-11)12(13)9-10-1-5-14-6-2-10/h1-2,5-6,9,11H,3-4,7-8H2/b12-9-
InChIKeyPKYPQUFVPMYEAV-XFXZXTDPSA-N
MW214.27 g/mol
LogP1.72
Rot. Bonds1

About (2Z)-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one

(2Z)-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 829155) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is (2Z)-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2Z)-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
PubChem CID829155
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name(2Z)-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1/C(=C/c2ccncc2)N2CCC1CC2
InChIInChI=1S/C13H14N2O/c16-13-11-3-7-15(8-4-11)12(13)9-10-1-5-14-6-2-10/h1-2,5-6,9,11H,3-4,7-8H2/b12-9-
InChIKeyPKYPQUFVPMYEAV-XFXZXTDPSA-N
XLogP1.72
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2Z)-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one (CID 829155) is (2Z)-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2Z)-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2Z)-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one is O=C1/C(=C/c2ccncc2)N2CCC1CC2.
What is the InChIKey of (2Z)-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is PKYPQUFVPMYEAV-XFXZXTDPSA-N. The full InChI is InChI=1S/C13H14N2O/c16-13-11-3-7-15(8-4-11)12(13)9-10-1-5-14-6-2-10/h1-2,5-6,9,11H,3-4,7-8H2/b12-9-.
What are the key properties of (2Z)-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one?
(2Z)-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 214.27 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 829155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).