6'-methoxy-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione

• ChemBase ID: 241118
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: C12(C(=O)NC(=O)N1)c1c(CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc2c(c1)C1(CC2)NC(=O)NC1=O
• InChI: InChI=1S/C12H12N2O3/c1-17-8-3-2-7-4-5-12(9(7)6-8)10(15)13-11(16)14-12/h2-3,6H,4-5H2,1H3,(H2,13,14,15,16)
• InChIKey: YNYCZKURJIXZRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6'-methoxy-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione
• IUPAC Traditional name: 6'-methoxy-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione
• Synonyms: 6'-methoxy-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione

Database IDs

• MDL Number: MFCD22340114
• PubChem SID: 164297028
• PubChem CID: 15572727

CALCULATED PROPERTIES

• Acid pKa: 9.791151
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8889308
• LogD (pH = 7.4): 0.8872119
• Log P: 0.8889528
• Molar Refractivity: 59.7425 cm^3
• Polarizability: 23.050957 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.83

Product Information

• Purity: 95%