3-ethoxy-4-(phenylamino)cyclobut-3-ene-1,2-dione

• ChemBase ID: 84012
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: N(C1=C(OCC)C(=O)C1=O)c1ccccc1
• Canonical SMILES: CCOC1=C(C(=O)C1=O)Nc1ccccc1
• InChI: InChI=1S/C12H11NO3/c1-2-16-12-9(10(14)11(12)15)13-8-6-4-3-5-7-8/h3-7,13H,2H2,1H3
• InChIKey: WJHCIIWYNPNBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-(phenylamino)cyclobut-3-ene-1,2-dione
• IUPAC Traditional name: 3-ethoxy-4-(phenylamino)cyclobut-3-ene-1,2-dione
• Synonyms: 3-anilino-4-ethoxycyclobut-3-ene-1,2-dione

Database IDs

• CAS Number: 42132-09-2
• MDL Number: MFCD00177730
• PubChem SID: 162071128
• PubChem CID: 2781285

CALCULATED PROPERTIES

• Acid pKa: 10.793617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6678964
• LogD (pH = 7.4): 1.6677318
• Log P: 1.6678984
• Molar Refractivity: 62.2855 cm^3
• Polarizability: 22.393967 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true