methyl 3-(2,4-dioxoimidazolidin-1-yl)benzoate

• ChemBase ID: 238106
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: C1(=O)NC(=O)CN1c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)N1CC(=O)NC1=O
• InChI: InChI=1S/C11H10N2O4/c1-17-10(15)7-3-2-4-8(5-7)13-6-9(14)12-11(13)16/h2-5H,6H2,1H3,(H,12,14,16)
• InChIKey: DRBFQCUKWOOBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,4-dioxoimidazolidin-1-yl)benzoate
• IUPAC Traditional name: methyl 3-(2,4-dioxoimidazolidin-1-yl)benzoate
• Synonyms: methyl 3-(2,4-dioxoimidazolidin-1-yl)benzoate

Database IDs

• MDL Number: MFCD22375341
• PubChem SID: 164294016
• PubChem CID: 71756093

CALCULATED PROPERTIES

• Acid pKa: 9.064623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43477404
• LogD (pH = 7.4): 0.42569777
• Log P: 0.43489102
• Molar Refractivity: 57.7457 cm^3
• Polarizability: 22.049063 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.803

Product Information

• Purity: 95%