2-{[(4-amino-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]methylidene}propanedinitrile

• ChemBase ID: 74634
• Molecular Formular: C18H10N4O2
• Molecular Mass: 314.2976
• Monoisotopic Mass: 314.08037558
• SMILES: N#CC(=CNc1ccc(c2c1C(=O)c1ccccc1C2=O)N)C#N
• Canonical SMILES: N#CC(=CNc1ccc(c2c1C(=O)c1ccccc1C2=O)N)C#N
• InChI: InChI=1S/C18H10N4O2/c19-7-10(8-20)9-22-14-6-5-13(21)15-16(14)18(24)12-4-2-1-3-11(12)17(15)23/h1-6,9,22H,21H2
• InChIKey: KJPSRUPSOPWLMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-amino-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]methylidene}propanedinitrile
• IUPAC Traditional name: 2-{[(4-amino-9,10-dioxoanthracen-1-yl)amino]methylidene}propanedinitrile
• Synonyms: {[(4-amino-9,10-dioxoanthryl)amino]methylene}methane-1,1-dicarbonitrile

Database IDs

• MDL Number: MFCD00170836
• PubChem SID: 162039553
• PubChem CID: 2737762

CALCULATED PROPERTIES

• Acid pKa: 13.098244
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.829402
• LogD (pH = 7.4): 2.8298388
• Log P: 2.8298452
• Molar Refractivity: 91.0859 cm^3
• Polarizability: 32.396877 Å^3
• Polar Surface Area: 119.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true