6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-2,3-dione

• ChemBase ID: 191414
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: N12C(=O)C(=O)c3c1c(C(=CC2(C)C)C)cc(c3)CC
• Canonical SMILES: CCc1cc2C(=CC(N3c2c(c1)C(=O)C3=O)(C)C)C
• InChI: InChI=1S/C16H17NO2/c1-5-10-6-11-9(2)8-16(3,4)17-13(11)12(7-10)14(18)15(17)19/h6-8H,5H2,1-4H3
• InChIKey: NIIWZEMRJDCUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-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: 6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-2,3-dione

Database IDs

• PubChem SID: 164247324
• PubChem CID: 1598830

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.131289
• LogD (pH = 7.4): 3.131289
• Log P: 3.131289
• Molar Refractivity: 75.4453 cm^3
• Polarizability: 28.278187 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds