8-amino-3-phenyl-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase ID: 57870
• Molecular Formular: C18H12N2O2
• Molecular Mass: 288.30008
• Monoisotopic Mass: 288.08987763
• SMILES: c12cccc3c1c(ccc3N)c(=O)n(c2=O)c1ccccc1
• Canonical SMILES: Nc1ccc2c3c1cccc3c(=O)n(c2=O)c1ccccc1
• InChI: InChI=1S/C18H12N2O2/c19-15-10-9-14-16-12(15)7-4-8-13(16)17(21)20(18(14)22)11-5-2-1-3-6-11/h1-10H,19H2
• InChIKey: HRQSPGSEYDLAIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-3-phenyl-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC Traditional name: 8-amino-3-phenyl-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• Synonyms: 6-Amino-2-phenyl-1H-benzo[de]isoquinoline-1,3(2H)-dione

Database IDs

• MDL Number: MFCD00227028
• PubChem SID: 162062633
• PubChem CID: 202512

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7353935
• LogD (pH = 7.4): 2.7356057
• Log P: 2.7356083
• Molar Refractivity: 85.1397 cm^3
• Polarizability: 32.759747 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false