1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one

C9H9N3O — CID 136773914

IUPAC1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one
SMILESO=c1[nH]c2ccnn2c2c1CCC2
InChIInChI=1S/C9H9N3O/c13-9-6-2-1-3-7(6)12-8(11-9)4-5-10-12/h4-5H,1-3H2,(H,11,13)
InChIKeyBMPIBASHEOWGSE-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.51
Rot. Bonds

About 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one

1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one (PubChem CID 136773914) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one.

Molecular Properties

Compound Name1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one
PubChem CID136773914
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one
SMILESO=c1[nH]c2ccnn2c2c1CCC2
InChIInChI=1S/C9H9N3O/c13-9-6-2-1-3-7(6)12-8(11-9)4-5-10-12/h4-5H,1-3H2,(H,11,13)
InChIKeyBMPIBASHEOWGSE-UHFFFAOYSA-N
XLogP0.51
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one 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 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?
The IUPAC name of 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one (CID 136773914) is 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one.
What is the SMILES notation for 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?
The canonical SMILES for 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one is O=c1[nH]c2ccnn2c2c1CCC2.
What is the InChIKey of 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?
The InChIKey is BMPIBASHEOWGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c13-9-6-2-1-3-7(6)12-8(11-9)4-5-10-12/h4-5H,1-3H2,(H,11,13).
What are the key properties of 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?
1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one has a molecular weight of 175.19 g/mol, XLogP of 0.51, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one is sourced from PubChem (CID 136773914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).