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

• ChemBase ID: 60659
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: N12C(=O)C(=O)c3c1c(C(=CC2(C)C)C)ccc3
• Canonical SMILES: CC1=CC(C)(C)N2c3c1cccc3C(=O)C2=O
• InChI: InChI=1S/C14H13NO2/c1-8-7-14(2,3)15-11-9(8)5-4-6-10(11)12(16)13(15)17/h4-7H,1-3H3
• InChIKey: UZKCZJAPTCTWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02738091
• PubChem SID: 162026400
• PubChem CID: 1553258

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1732988
• LogD (pH = 7.4): 2.1732988
• Log P: 2.1732988
• Molar Refractivity: 65.8031 cm^3
• Polarizability: 24.672974 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