4-pyridin-4-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C14H12N2O2 — CID 660418

IUPAC4-pyridin-4-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ccncc1
InChIInChI=1S/C14H12N2O2/c17-13-11-8-1-2-9(7-8)12(11)14(18)16(13)10-3-5-15-6-4-10/h1-6,8-9,11-12H,7H2
InChIKeyYJRRAUYBGKRWRK-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.39
Rot. Bonds1

About 4-pyridin-4-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-pyridin-4-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 660418) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 4-pyridin-4-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-pyridin-4-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID660418
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name4-pyridin-4-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ccncc1
InChIInChI=1S/C14H12N2O2/c17-13-11-8-1-2-9(7-8)12(11)14(18)16(13)10-3-5-15-6-4-10/h1-6,8-9,11-12H,7H2
InChIKeyYJRRAUYBGKRWRK-UHFFFAOYSA-N
XLogP1.39
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-pyridin-4-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 660418) is 4-pyridin-4-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-pyridin-4-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-pyridin-4-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1c1ccncc1.
What is the InChIKey of 4-pyridin-4-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is YJRRAUYBGKRWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c17-13-11-8-1-2-9(7-8)12(11)14(18)16(13)10-3-5-15-6-4-10/h1-6,8-9,11-12H,7H2.
What are the key properties of 4-pyridin-4-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-pyridin-4-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 240.26 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 660418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).