12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione

C12H13NO2 — CID 27962

IUPAC12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione
SMILESO=C1NC(=O)C23CC=CCC12CC=CC3
InChIInChI=1S/C12H13NO2/c14-9-11-5-1-2-6-12(11,10(15)13-9)8-4-3-7-11/h1-4H,5-8H2,(H,13,14,15)
InChIKeyQXFLJTZDJRFOKL-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.32
Rot. Bonds

About 12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione

12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione (PubChem CID 27962) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione.

Molecular Properties

Compound Name12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione
PubChem CID27962
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione
SMILESO=C1NC(=O)C23CC=CCC12CC=CC3
InChIInChI=1S/C12H13NO2/c14-9-11-5-1-2-6-12(11,10(15)13-9)8-4-3-7-11/h1-4H,5-8H2,(H,13,14,15)
InChIKeyQXFLJTZDJRFOKL-UHFFFAOYSA-N
XLogP1.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione?
The IUPAC name of 12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione (CID 27962) is 12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione.
What is the SMILES notation for 12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione?
The canonical SMILES for 12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione is O=C1NC(=O)C23CC=CCC12CC=CC3.
What is the InChIKey of 12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione?
The InChIKey is QXFLJTZDJRFOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c14-9-11-5-1-2-6-12(11,10(15)13-9)8-4-3-7-11/h1-4H,5-8H2,(H,13,14,15).
What are the key properties of 12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione?
12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione has a molecular weight of 203.24 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione is sourced from PubChem (CID 27962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).