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

• ChemBase ID: 60673
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: N12C(=O)C(=C(C#N)C#N)c3c1c(C(CC2(C)C)C)cc(c3)OC
• Canonical SMILES: N#CC(=C1C(=O)N2c3c1cc(OC)cc3C(CC2(C)C)C)C#N
• InChI: InChI=1S/C18H17N3O2/c1-10-7-18(2,3)21-16-13(10)5-12(23-4)6-14(16)15(17(21)22)11(8-19)9-20/h5-6,10H,7H2,1-4H3
• InChIKey: OEQYAOOKOSHGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103517
• PubChem SID: 162026414
• PubChem CID: 50878108

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2997262
• LogD (pH = 7.4): 2.2997265
• Log P: 2.2997265
• Molar Refractivity: 86.4066 cm^3
• Polarizability: 32.350708 Å^3
• Polar Surface Area: 77.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false