11-prop-2-enyl-3,9,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraene-10,12-dione

C13H11N3O2 — CID 10824017

IUPAC11-prop-2-enyl-3,9,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraene-10,12-dione
SMILESC=CCC1C(=O)Nc2cccc3ncc(n23)C1=O
InChIInChI=1S/C13H11N3O2/c1-2-4-8-12(17)9-7-14-10-5-3-6-11(16(9)10)15-13(8)18/h2-3,5-8H,1,4H2,(H,15,18)
InChIKeySOOHPAAWAPJTMU-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.66
Rot. Bonds2

About 11-prop-2-enyl-3,9,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraene-10,12-dione

11-prop-2-enyl-3,9,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraene-10,12-dione (PubChem CID 10824017) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 11-prop-2-enyl-3,9,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraene-10,12-dione.

Molecular Properties

Compound Name11-prop-2-enyl-3,9,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraene-10,12-dione
PubChem CID10824017
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name11-prop-2-enyl-3,9,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraene-10,12-dione
SMILESC=CCC1C(=O)Nc2cccc3ncc(n23)C1=O
InChIInChI=1S/C13H11N3O2/c1-2-4-8-12(17)9-7-14-10-5-3-6-11(16(9)10)15-13(8)18/h2-3,5-8H,1,4H2,(H,15,18)
InChIKeySOOHPAAWAPJTMU-UHFFFAOYSA-N
XLogP1.66
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-prop-2-enyl-3,9,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraene-10,12-dione?
The IUPAC name of 11-prop-2-enyl-3,9,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraene-10,12-dione (CID 10824017) is 11-prop-2-enyl-3,9,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraene-10,12-dione.
What is the SMILES notation for 11-prop-2-enyl-3,9,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraene-10,12-dione?
The canonical SMILES for 11-prop-2-enyl-3,9,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraene-10,12-dione is C=CCC1C(=O)Nc2cccc3ncc(n23)C1=O.
What is the InChIKey of 11-prop-2-enyl-3,9,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraene-10,12-dione?
The InChIKey is SOOHPAAWAPJTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-2-4-8-12(17)9-7-14-10-5-3-6-11(16(9)10)15-13(8)18/h2-3,5-8H,1,4H2,(H,15,18).
What are the key properties of 11-prop-2-enyl-3,9,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraene-10,12-dione?
11-prop-2-enyl-3,9,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraene-10,12-dione has a molecular weight of 241.25 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-prop-2-enyl-3,9,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraene-10,12-dione is sourced from PubChem (CID 10824017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).