11,12-dimethyl-1,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-13-one

• ChemBase ID: 60951
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: n12c(nc3c2cccc3)[nH]c(c(c1=O)C)C
• Canonical SMILES: Cc1c(C)[nH]c2n(c1=O)c1ccccc1n2
• InChI: InChI=1S/C12H11N3O/c1-7-8(2)13-12-14-9-5-3-4-6-10(9)15(12)11(7)16/h3-6H,1-2H3,(H,13,14)
• InChIKey: CSXJTYQXFXQBOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11,12-dimethyl-1,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-13-one
• IUPAC Traditional name: 11,12-dimethyl-1,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-13-one
• Synonyms: 2,3-Dimethylpyrimido[1,2-a]benzimidazol-4(1H)-one

Database IDs

• MDL Number: MFCD05703538
• PubChem SID: 162026692
• PubChem CID: 1399967

CALCULATED PROPERTIES

• Acid pKa: 10.904045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2802184
• LogD (pH = 7.4): 2.2800937
• Log P: 2.280223
• Molar Refractivity: 62.4462 cm^3
• Polarizability: 24.078009 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false