11-benzyl-5-nitro-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene

• ChemBase ID: 122561
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: c12n(c3c(n1)cc([N+](=O)[O-])cc3)CCN(C2)Cc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nc1n2CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C17H16N4O2/c22-21(23)14-6-7-16-15(10-14)18-17-12-19(8-9-20(16)17)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2
• InChIKey: YMJMMRCIHUURQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-benzyl-5-nitro-1,8,11-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraene
• IUPAC Traditional name: 11-benzyl-5-nitro-1,8,11-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraene
• Synonyms: 2-benzyl-8-nitro-1,2,3,4-tetrahydrobenzo[4,5]imidazo[1,2-a]pyrazine

Database IDs

• PubChem SID: 162216914
• PubChem CID: 946335

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9064512
• LogD (pH = 7.4): 2.9895067
• Log P: 2.9906757
• Molar Refractivity: 87.7032 cm^3
• Polarizability: 34.18218 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true