2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidine]-2',5'-dione

• ChemBase ID: 231238
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: C12(C(=O)NC(=O)N1)c1c(OCC2)cccc1
• Canonical SMILES: O=C1NC(=O)C2(N1)CCOc1c2cccc1
• InChI: InChI=1S/C11H10N2O3/c14-9-11(13-10(15)12-9)5-6-16-8-4-2-1-3-7(8)11/h1-4H,5-6H2,(H2,12,13,14,15)
• InChIKey: YEGZRRJAGUJLDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03964709
• PubChem SID: 164287148
• PubChem CID: 4575557

CALCULATED PROPERTIES

• Acid pKa: 9.506597
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2928881
• LogD (pH = 7.4): 0.28958464
• Log P: 0.2929304
• Molar Refractivity: 54.7283 cm^3
• Polarizability: 21.224613 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 0.361

Product Information

• Purity: 95%