5-methyl-1-(3-nitrophenyl)-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 262466
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: n1(c(=O)[nH]cc1C)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)n1c(C)c[nH]c1=O
• InChI: InChI=1S/C10H9N3O3/c1-7-6-11-10(14)12(7)8-3-2-4-9(5-8)13(15)16/h2-6H,1H3,(H,11,14)
• InChIKey: CBWFSQDBSMKXCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(3-nitrophenyl)-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 5-methyl-1-(3-nitrophenyl)-3H-imidazol-2-one
• Synonyms: 5-methyl-1-(3-nitrophenyl)-2,3-dihydro-1H-imidazol-2-one

Database IDs

• MDL Number: MFCD12913173
• PubChem SID: 164318376
• PubChem CID: 45792082

CALCULATED PROPERTIES

• Acid pKa: 10.58384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.655813
• LogD (pH = 7.4): 1.6555533
• Log P: 1.6558162
• Molar Refractivity: 58.1627 cm^3
• Polarizability: 20.980343 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 2.241

Product Information

• Purity: 95%