3-[(4-chloro-3-nitrophenyl)methyl]imidazolidine-2,4-dione

• ChemBase ID: 239160
• Molecular Formular: C10H8ClN3O4
• Molecular Mass: 269.64122
• Monoisotopic Mass: 269.02033343
• SMILES: N1(C(=O)NCC1=O)Cc1cc([N+](=O)[O-])c(cc1)Cl
• Canonical SMILES: O=C1NCC(=O)N1Cc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C10H8ClN3O4/c11-7-2-1-6(3-8(7)14(17)18)5-13-9(15)4-12-10(13)16/h1-3H,4-5H2,(H,12,16)
• InChIKey: NXACJYGIFDHMBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chloro-3-nitrophenyl)methyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[(4-chloro-3-nitrophenyl)methyl]imidazolidine-2,4-dione
• Synonyms: 3-[(4-chloro-3-nitrophenyl)methyl]imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD11547887
• PubChem SID: 164295070
• PubChem CID: 43350310

CALCULATED PROPERTIES

• Acid pKa: 10.504614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0419533
• LogD (pH = 7.4): 1.0416203
• Log P: 1.0419576
• Molar Refractivity: 62.6849 cm^3
• Polarizability: 23.384514 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 1.009

Product Information

• Purity: 95%