(12E)-2,5,8-triazatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-4,6-dione

C12H11N3O2 — CID 178158663

IUPAC(12E)-2,5,8-triazatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-4,6-dione
SMILESO=C1NC(=O)c2nc3c(nc21)CC/C=C\CC3
InChIInChI=1S/C12H11N3O2/c16-11-9-10(12(17)15-11)14-8-6-4-2-1-3-5-7(8)13-9/h1-2H,3-6H2,(H,15,16,17)/b2-1-
InChIKeyDBQRFYDAJACDSS-UPHRSURJSA-N
MW229.24 g/mol
LogP0.80
Rot. Bonds

About (12E)-2,5,8-triazatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-4,6-dione

(12E)-2,5,8-triazatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-4,6-dione (PubChem CID 178158663) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is (12E)-2,5,8-triazatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-4,6-dione.

Molecular Properties

Compound Name(12E)-2,5,8-triazatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-4,6-dione
PubChem CID178158663
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name(12E)-2,5,8-triazatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-4,6-dione
SMILESO=C1NC(=O)c2nc3c(nc21)CC/C=C\CC3
InChIInChI=1S/C12H11N3O2/c16-11-9-10(12(17)15-11)14-8-6-4-2-1-3-5-7(8)13-9/h1-2H,3-6H2,(H,15,16,17)/b2-1-
InChIKeyDBQRFYDAJACDSS-UPHRSURJSA-N
XLogP0.80
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.80
H-Bond Donors ≤ 51
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 (12E)-2,5,8-triazatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-4,6-dione?
The IUPAC name of (12E)-2,5,8-triazatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-4,6-dione (CID 178158663) is (12E)-2,5,8-triazatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-4,6-dione.
What is the SMILES notation for (12E)-2,5,8-triazatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-4,6-dione?
The canonical SMILES for (12E)-2,5,8-triazatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-4,6-dione is O=C1NC(=O)c2nc3c(nc21)CC/C=C\CC3.
What is the InChIKey of (12E)-2,5,8-triazatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-4,6-dione?
The InChIKey is DBQRFYDAJACDSS-UPHRSURJSA-N. The full InChI is InChI=1S/C12H11N3O2/c16-11-9-10(12(17)15-11)14-8-6-4-2-1-3-5-7(8)13-9/h1-2H,3-6H2,(H,15,16,17)/b2-1-.
What are the key properties of (12E)-2,5,8-triazatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-4,6-dione?
(12E)-2,5,8-triazatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-4,6-dione has a molecular weight of 229.24 g/mol, XLogP of 0.80, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12E)-2,5,8-triazatricyclo[7.6.0.03,7]pentadeca-1(9),2,7,12-tetraene-4,6-dione is sourced from PubChem (CID 178158663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).