3',4'-dihydro-2'H-spiro[imidazolidine-4,1'-naphthalene]-2,5-dione

• ChemBase ID: 250055
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: N1C(=O)C2(NC1=O)c1c(CCC2)cccc1
• Canonical SMILES: O=C1NC(=O)C2(N1)CCCc1c2cccc1
• InChI: InChI=1S/C12H12N2O2/c15-10-12(14-11(16)13-10)7-3-5-8-4-1-2-6-9(8)12/h1-2,4,6H,3,5,7H2,(H2,13,14,15,16)
• InChIKey: OZYWLMZRNIFQPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',4'-dihydro-2'H-spiro[imidazolidine-4,1'-naphthalene]-2,5-dione
• IUPAC Traditional name: 3',4'-dihydro-2'H-spiro[imidazolidine-4,1'-naphthalene]-2,5-dione
• Synonyms: 3',4'-dihydro-2H,2'H,5H-spiro[imidazolidine-4,1'-naphthalene]-2,5-dione

Database IDs

• MDL Number: MFCD00666132
• PubChem SID: 164305965
• PubChem CID: 99720

CALCULATED PROPERTIES

• Acid pKa: 9.82194
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4911722
• LogD (pH = 7.4): 1.4895707
• Log P: 1.4911927
• Molar Refractivity: 57.8803 cm^3
• Polarizability: 22.269894 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 1.47

Product Information

• Purity: 95%