4-pyrimidin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C13H11N3O2 — CID 2856610

IUPAC4-pyrimidin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ncccn1
InChIInChI=1S/C13H11N3O2/c17-11-9-7-2-3-8(6-7)10(9)12(18)16(11)13-14-4-1-5-15-13/h1-5,7-10H,6H2
InChIKeySPUBARAHQCKENN-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.79
Rot. Bonds1

About 4-pyrimidin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-pyrimidin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2856610) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 4-pyrimidin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-pyrimidin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2856610
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name4-pyrimidin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ncccn1
InChIInChI=1S/C13H11N3O2/c17-11-9-7-2-3-8(6-7)10(9)12(18)16(11)13-14-4-1-5-15-13/h1-5,7-10H,6H2
InChIKeySPUBARAHQCKENN-UHFFFAOYSA-N
XLogP0.79
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-pyrimidin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-pyrimidin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2856610) is 4-pyrimidin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-pyrimidin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-pyrimidin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1c1ncccn1.
What is the InChIKey of 4-pyrimidin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is SPUBARAHQCKENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c17-11-9-7-2-3-8(6-7)10(9)12(18)16(11)13-14-4-1-5-15-13/h1-5,7-10H,6H2.
What are the key properties of 4-pyrimidin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-pyrimidin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 241.25 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2856610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).