5,6,9,11,11-pentamethyl-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraene-2,3-dione

• ChemBase ID: 60661
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: N12C(=O)C(=O)c3c1c(C(=CC2(C)C)C)cc(c3C)C
• Canonical SMILES: CC1=CC(C)(C)N2c3c1cc(C)c(c3C(=O)C2=O)C
• InChI: InChI=1S/C16H17NO2/c1-8-6-11-9(2)7-16(4,5)17-13(11)12(10(8)3)14(18)15(17)19/h6-7H,1-5H3
• InChIKey: PFPZBDGESKUBTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,9,11,11-pentamethyl-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraene-2,3-dione
• IUPAC Traditional name: 5,6,9,11,11-pentamethyl-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraene-2,3-dione
• Synonyms: 4,4,6,8,9-Pentamethyl-4H-pyrrolo[3,2,1-ij]-quinoline-1,2-dione

Database IDs

• MDL Number: MFCD03292095
• PubChem SID: 162026402
• PubChem CID: 1826577

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2001417
• LogD (pH = 7.4): 3.2001417
• Log P: 3.2001417
• Molar Refractivity: 75.8855 cm^3
• Polarizability: 28.202219 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false