3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzamide

• ChemBase ID: 268192
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: N1C(=O)C(NC1=O)(c1cc(C(=O)N)ccc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1cccc(c1)C(=O)N
• InChI: InChI=1S/C11H11N3O3/c1-11(9(16)13-10(17)14-11)7-4-2-3-6(5-7)8(12)15/h2-5H,1H3,(H2,12,15)(H2,13,14,16,17)
• InChIKey: YILCNWQWOTXQKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzamide
• IUPAC Traditional name: 3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzamide
• Synonyms: 3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzamide

Database IDs

• MDL Number: MFCD16817406
• PubChem SID: 164324102
• PubChem CID: 50987605

CALCULATED PROPERTIES

• Acid pKa: 9.79084
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.230407
• LogD (pH = 7.4): -0.23212689
• Log P: -0.23038489
• Molar Refractivity: 59.1957 cm^3
• Polarizability: 22.295303 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): -0.441

Product Information

• Purity: 95%