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

• ChemBase ID: 60718
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: N12C(=O)C(=O)c3c1c(C(CC2(C)C)C)ccc3
• Canonical SMILES: CC1CC(C)(C)N2c3c1cccc3C(=O)C2=O
• InChI: InChI=1S/C14H15NO2/c1-8-7-14(2,3)15-11-9(8)5-4-6-10(11)12(16)13(15)17/h4-6,8H,7H2,1-3H3
• InChIKey: YKDZCUAXADGLRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,11,11-trimethyl-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-triene-2,3-dione; 9,11,11-trimethyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7-triene-2,3-dione
• IUPAC Traditional name: 9,11,11-trimethyl-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-triene-2,3-dione; 9,11,11-trimethyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7-triene-2,3-dione
• Synonyms: 4,4,6-Trimethyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]-quinoline-1,2-dione; 4,4,6-trimethyl-5,6-dihydro-1H-pyrrolo[3,2,1-ij]quinoline-1,2(4H)-dione

Database IDs

• MDL Number: MFCD08132794
• PubChem SID: 162026459
• PubChem CID: 16407646

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2842376
• LogD (pH = 7.4): 2.2842376
• Log P: 2.2842376
• Molar Refractivity: 65.1071 cm^3
• Polarizability: 24.840826 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

Product Information

• Classification: Derivatives & analogs of Natural Compounds