1-(4-nitrophenyl)imidazolidin-2-one

• ChemBase ID: 78749
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: [N+](=O)(c1ccc(cc1)N1C(=O)NCC1)[O-]
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9N3O3/c13-9-10-5-6-11(9)7-1-3-8(4-2-7)12(14)15/h1-4H,5-6H2,(H,10,13)
• InChIKey: CNNYHMFUBSCGKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(4-nitrophenyl)imidazolidin-2-one
• Synonyms: 1-(4-Nitrophenyl)imidazolidin-2-one

Database IDs

• MDL Number: MFCD09998748
• PubChem SID: 162043512
• PubChem CID: 318672

CALCULATED PROPERTIES

• Acid pKa: 15.585032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.733612
• LogD (pH = 7.4): 0.733612
• Log P: 0.733612
• Molar Refractivity: 52.966 cm^3
• Polarizability: 19.408737 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true