1-(2-nitrophenyl)-3-(propan-2-yl)urea

• ChemBase ID: 257221
• Molecular Formular: C10H13N3O3
• Molecular Mass: 223.22852
• Monoisotopic Mass: 223.09569129
• SMILES: [N+](=O)(c1c(NC(=O)NC(C)C)cccc1)[O-]
• Canonical SMILES: CC(NC(=O)Nc1ccccc1[N+](=O)[O-])C
• InChI: InChI=1S/C10H13N3O3/c1-7(2)11-10(14)12-8-5-3-4-6-9(8)13(15)16/h3-7H,1-2H3,(H2,11,12,14)
• InChIKey: PLONQUZHJQIGCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrophenyl)-3-(propan-2-yl)urea
• IUPAC Traditional name: 3-isopropyl-1-(2-nitrophenyl)urea
• Synonyms: N-isopropyl-N'-(2-nitrophenyl)urea

Database IDs

• MDL Number: MFCD03208832
• PubChem SID: 164313131
• PubChem CID: 23548355

CALCULATED PROPERTIES

• Acid pKa: 11.202955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8144531
• LogD (pH = 7.4): 1.814389
• Log P: 1.8144538
• Molar Refractivity: 60.9865 cm^3
• Polarizability: 21.945387 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.33

Product Information

• Purity: 95%