3-amino-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione

• ChemBase ID: 234088
• Molecular Formular: C10H10N4O4
• Molecular Mass: 250.2108
• Monoisotopic Mass: 250.07020482
• SMILES: N1(C(=O)C(NC1=O)(c1ccc([N+](=O)[O-])cc1)C)N
• Canonical SMILES: O=C1NC(C(=O)N1N)(C)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N4O4/c1-10(8(15)13(11)9(16)12-10)6-2-4-7(5-3-6)14(17)18/h2-5H,11H2,1H3,(H,12,16)
• InChIKey: DJXDKYMMYQHPPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-amino-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
• Synonyms: 3-amino-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD05262723
• PubChem SID: 164289998
• PubChem CID: 3852179

CALCULATED PROPERTIES

• Acid pKa: 9.879972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.56230754
• LogD (pH = 7.4): 0.5610619
• Log P: 0.5624833
• Molar Refractivity: 61.9261 cm^3
• Polarizability: 22.821562 Å^3
• Polar Surface Area: 121.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.053

Product Information

• Purity: 95%