3-(2,5-dioxoimidazolidin-1-yl)-N-(4-nitrophenyl)propanamide

• ChemBase ID: 256259
• Molecular Formular: C12H12N4O5
• Molecular Mass: 292.24748
• Monoisotopic Mass: 292.0807695
• SMILES: N1(C(=O)NCC1=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)[N+](=O)[O-])CCN1C(=O)CNC1=O
• InChI: InChI=1S/C12H12N4O5/c17-10(5-6-15-11(18)7-13-12(15)19)14-8-1-3-9(4-2-8)16(20)21/h1-4H,5-7H2,(H,13,19)(H,14,17)
• InChIKey: BNJFVKYDRHIPMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxoimidazolidin-1-yl)-N-(4-nitrophenyl)propanamide
• IUPAC Traditional name: 3-(2,5-dioxoimidazolidin-1-yl)-N-(4-nitrophenyl)propanamide
• Synonyms: 3-(2,5-dioxoimidazolidin-1-yl)-N-(4-nitrophenyl)propanamide

Database IDs

• MDL Number: MFCD10686828
• PubChem SID: 164312169
• PubChem CID: 28819462

CALCULATED PROPERTIES

• Acid pKa: 11.63666
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.13726258
• LogD (pH = 7.4): -0.13728715
• Log P: -0.13726227
• Molar Refractivity: 72.3288 cm^3
• Polarizability: 26.339073 Å^3
• Polar Surface Area: 124.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.303

Product Information

• Purity: 95%