1-[(2-nitrophenyl)methyl]imidazolidin-2-one

• ChemBase ID: 247857
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: [N+](=O)(c1c(CN2C(=O)NCC2)cccc1)[O-]
• Canonical SMILES: O=C1NCCN1Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H11N3O3/c14-10-11-5-6-12(10)7-8-3-1-2-4-9(8)13(15)16/h1-4H,5-7H2,(H,11,14)
• InChIKey: PGKCZESBFBSIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-nitrophenyl)methyl]imidazolidin-2-one
• IUPAC Traditional name: 1-[(2-nitrophenyl)methyl]imidazolidin-2-one
• Synonyms: 1-[(2-nitrophenyl)methyl]imidazolidin-2-one

Database IDs

• PubChem SID: 164303767
• PubChem CID: 71758327

CALCULATED PROPERTIES

• Acid pKa: 12.9780445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8001267
• LogD (pH = 7.4): 0.80012566
• Log P: 0.8001267
• Molar Refractivity: 57.801 cm^3
• Polarizability: 21.241808 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.535

Product Information

• Purity: 95%