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

• ChemBase ID: 60671
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: N12C(=O)C(=C(C#N)C#N)c3c1c(C(=CC2(CC)C)CC)cc(c3)C
• Canonical SMILES: N#CC(=C1C(=O)N2c3c1cc(C)cc3C(=CC2(C)CC)CC)C#N
• InChI: InChI=1S/C20H19N3O/c1-5-13-9-20(4,6-2)23-18-15(13)7-12(3)8-16(18)17(19(23)24)14(10-21)11-22/h7-9H,5-6H2,1-4H3
• InChIKey: AEROOYRXTPKXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06599384
• PubChem SID: 162026412
• PubChem CID: 4888483

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8269713
• LogD (pH = 7.4): 3.8269715
• Log P: 3.8269715
• Molar Refractivity: 94.8056 cm^3
• Polarizability: 35.105515 Å^3
• Polar Surface Area: 67.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false