2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-3,5-dione

C9H6N2O2 — CID 123847664

IUPAC2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-3,5-dione
SMILESO=C1Cc2cccc3[nH]c(=O)n1c23
InChIInChI=1S/C9H6N2O2/c12-7-4-5-2-1-3-6-8(5)11(7)9(13)10-6/h1-3H,4H2,(H,10,13)
InChIKeyJRJSIHHRVQUDKD-UHFFFAOYSA-N
MW174.16 g/mol
LogP0.53
Rot. Bonds

About 2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-3,5-dione

2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-3,5-dione (PubChem CID 123847664) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-3,5-dione.

Molecular Properties

Compound Name2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-3,5-dione
PubChem CID123847664
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-3,5-dione
SMILESO=C1Cc2cccc3[nH]c(=O)n1c23
InChIInChI=1S/C9H6N2O2/c12-7-4-5-2-1-3-6-8(5)11(7)9(13)10-6/h1-3H,4H2,(H,10,13)
InChIKeyJRJSIHHRVQUDKD-UHFFFAOYSA-N
XLogP0.53
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-3,5-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 2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-3,5-dione?
The IUPAC name of 2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-3,5-dione (CID 123847664) is 2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-3,5-dione.
What is the SMILES notation for 2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-3,5-dione?
The canonical SMILES for 2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-3,5-dione is O=C1Cc2cccc3[nH]c(=O)n1c23.
What is the InChIKey of 2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-3,5-dione?
The InChIKey is JRJSIHHRVQUDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c12-7-4-5-2-1-3-6-8(5)11(7)9(13)10-6/h1-3H,4H2,(H,10,13).
What are the key properties of 2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-3,5-dione?
2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-3,5-dione has a molecular weight of 174.16 g/mol, XLogP of 0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-3,5-dione is sourced from PubChem (CID 123847664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).