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

• ChemBase ID: 195990
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: N12C(=O)C(=O)c3c1c(cc(c3C)C)C(CC2(C)C)C
• Canonical SMILES: CC1CC(C)(C)N2c3c1cc(C)c(c3C(=O)C2=O)C
• InChI: InChI=1S/C16H19NO2/c1-8-6-11-9(2)7-16(4,5)17-13(11)12(10(8)3)14(18)15(17)19/h6,9H,7H2,1-5H3
• InChIKey: FJDHGEBYIWEQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251900
• PubChem CID: 2946990

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3110805
• LogD (pH = 7.4): 3.3110805
• Log P: 3.3110805
• Molar Refractivity: 75.1895 cm^3
• Polarizability: 28.36927 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds