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

• ChemBase ID: 60662
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: N12C(=O)C(=O)c3c1c(C(CC2(C)C)C)cc(c3)CC
• Canonical SMILES: CCc1cc2C(C)CC(N3c2c(c1)C(=O)C3=O)(C)C
• InChI: InChI=1S/C16H19NO2/c1-5-10-6-11-9(2)8-16(3,4)17-13(11)12(7-10)14(18)15(17)19/h6-7,9H,5,8H2,1-4H3
• InChIKey: WSDFNKPPSKGMIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05839718
• PubChem SID: 162026403
• PubChem CID: 2969780

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2422276
• LogD (pH = 7.4): 3.2422276
• Log P: 3.2422276
• Molar Refractivity: 74.7493 cm^3
• Polarizability: 28.444569 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false