1-(3-nitrophenyl)imidazolidin-2-one

• ChemBase ID: 799548
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: N1(C(=O)NCC1)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: O=C1NCCN1c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9N3O3/c13-9-10-4-5-11(9)7-2-1-3-8(6-7)12(14)15/h1-3,6H,4-5H2,(H,10,13)
• InChIKey: RTPRBBVFDDGLFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrophenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(3-nitrophenyl)imidazolidin-2-one
• Synonyms: 1-(3-nitrophenyl)imidazolidin-2-one

Database IDs

• CAS Number: 108857-45-0

CALCULATED PROPERTIES

• Acid pKa: 15.58451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.733612
• LogD (pH = 7.4): 0.733612
• Log P: 0.733612
• Molar Refractivity: 51.9618 cm^3
• Polarizability: 19.408884 Å^3
• Polar Surface Area: 75.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%