bis(phenylamino)cyclobut-3-ene-1,2-dione

• ChemBase ID: 84013
• Molecular Formular: C16H12N2O2
• Molecular Mass: 264.27868
• Monoisotopic Mass: 264.08987763
• SMILES: N(C1=C(Nc2ccccc2)C(=O)C1=O)c1ccccc1
• Canonical SMILES: O=C1C(=C(C1=O)Nc1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C16H12N2O2/c19-15-13(17-11-7-3-1-4-8-11)14(16(15)20)18-12-9-5-2-6-10-12/h1-10,17-18H
• InChIKey: CIDRCQIUUYZBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(phenylamino)cyclobut-3-ene-1,2-dione
• IUPAC Traditional name: bis(phenylamino)cyclobut-3-ene-1,2-dione
• Synonyms: 3,4-dianilinocyclobut-3-ene-1,2-dione

Database IDs

• CAS Number: 33512-89-9
• MDL Number: MFCD00179353
• PubChem SID: 162071129
• PubChem CID: 2781287

CALCULATED PROPERTIES

• Acid pKa: 10.959771
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6325636
• LogD (pH = 7.4): 2.6324513
• Log P: 2.632565
• Molar Refractivity: 80.7762 cm^3
• Polarizability: 28.736233 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true