2-{6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-3-ylidene}propanedinitrile

• ChemBase ID: 60672
• Molecular Formular: C18H17N3O
• Molecular Mass: 291.34708
• Monoisotopic Mass: 291.13716218
• SMILES: N12C(=O)C(=C(C#N)C#N)c3c1c(C(CC2(C)C)C)cc(c3)C
• Canonical SMILES: N#CC(=C1C(=O)N2c3c1cc(C)cc3C(CC2(C)C)C)C#N
• InChI: InChI=1S/C18H17N3O/c1-10-5-13-11(2)7-18(3,4)21-16(13)14(6-10)15(17(21)22)12(8-19)9-20/h5-6,11H,7H2,1-4H3
• InChIKey: UNTXAUIZMPXMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-3-ylidene}propanedinitrile
• IUPAC Traditional name: 2-{6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-3-ylidene}propanedinitrile
• Synonyms: (4,4,6,8-Tetramethyl-2-oxo-5,6-dihydro-4H-pyrrolo-[3,2,1-ij]quinolin-1(2H)-ylidene)malononitrile

Database IDs

• MDL Number: MFCD03903957
• PubChem SID: 162026413
• PubChem CID: 3987738

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.970819
• LogD (pH = 7.4): 2.9708192
• Log P: 2.9708192
• Molar Refractivity: 84.9846 cm^3
• Polarizability: 31.58842 Å^3
• Polar Surface Area: 67.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false