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

• ChemBase ID: 73613
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: N1(c2ccccc2[N+](=O)[O-])C(=O)NCC1
• Canonical SMILES: O=C1NCCN1c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H9N3O3/c13-9-10-5-6-11(9)7-3-1-2-4-8(7)12(14)15/h1-4H,5-6H2,(H,10,13)
• InChIKey: YBRKPAGSKIHGOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrophenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(2-nitrophenyl)imidazolidin-2-one
• Synonyms: 1-(2-Nitrophenyl)tetrahydro-2H-imidazol-2-one; 1-(2-Nitrophenyl)imidazolidin-2-one

Database IDs

• CAS Number: 500890-58-4
• MDL Number: MFCD02671217
• PubChem SID: 162038532
• PubChem CID: 318673

CALCULATED PROPERTIES

• Acid pKa: 15.578586
• 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: 19.41134 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 1.074

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%