2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-5,7-dione

C9H9N3O2 — CID 140977093

IUPAC2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-5,7-dione
SMILESO=C1NC(=O)C2CNC3=CC=CC1N32
InChIInChI=1S/C9H9N3O2/c13-8-5-2-1-3-7-10-4-6(12(5)7)9(14)11-8/h1-3,5-6,10H,4H2,(H,11,13,14)
InChIKeyBRTHIBFJOUMLGN-UHFFFAOYSA-N
MW191.19 g/mol
LogP-1.30
Rot. Bonds

About 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-5,7-dione

2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-5,7-dione (PubChem CID 140977093) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-5,7-dione.

Molecular Properties

Compound Name2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-5,7-dione
PubChem CID140977093
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-5,7-dione
SMILESO=C1NC(=O)C2CNC3=CC=CC1N32
InChIInChI=1S/C9H9N3O2/c13-8-5-2-1-3-7-10-4-6(12(5)7)9(14)11-8/h1-3,5-6,10H,4H2,(H,11,13,14)
InChIKeyBRTHIBFJOUMLGN-UHFFFAOYSA-N
XLogP-1.30
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5a,9a,10,10a-tetrahydro-1H-pyrimido[1,2-a]benzimidazole-2,4-dione
CID 20277635
1,2,3,5-Tetrahydroimidazo[2,1-a]isoquinoline-2-carboxamide
CID 89464645
1,2,3,5-Tetrahydroimidazo[1,5-a]pyridine-1-carboxamide
CID 140764866
Tert-butyl 5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-6-carboxylate
CID 140977079

Frequently Asked Questions

What is the IUPAC name of 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-5,7-dione?
The IUPAC name of 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-5,7-dione (CID 140977093) is 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-5,7-dione.
What is the SMILES notation for 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-5,7-dione?
The canonical SMILES for 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-5,7-dione is O=C1NC(=O)C2CNC3=CC=CC1N32.
What is the InChIKey of 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-5,7-dione?
The InChIKey is BRTHIBFJOUMLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c13-8-5-2-1-3-7-10-4-6(12(5)7)9(14)11-8/h1-3,5-6,10H,4H2,(H,11,13,14).
What are the key properties of 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-5,7-dione?
2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-5,7-dione has a molecular weight of 191.19 g/mol, XLogP of -1.30, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-5,7-dione is sourced from PubChem (CID 140977093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).