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

• ChemBase ID: 60950
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: n12c(nc3c2cccc3)[nH]c(cc1=O)C
• Canonical SMILES: Cc1cc(=O)n2c([nH]1)nc1c2cccc1
• InChI: InChI=1S/C11H9N3O/c1-7-6-10(15)14-9-5-3-2-4-8(9)13-11(14)12-7/h2-6H,1H3,(H,12,13)
• InChIKey: GGBPUPFQFFGKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00859063
• PubChem SID: 162026691
• PubChem CID: 486631

CALCULATED PROPERTIES

• Acid pKa: 11.003841
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8846682
• LogD (pH = 7.4): 1.8845696
• Log P: 1.8846724
• Molar Refractivity: 58.0891 cm^3
• Polarizability: 22.233421 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