3-(2-methoxyethyl)-1-(4-nitrophenyl)urea

• ChemBase ID: 254099
• Molecular Formular: C10H13N3O4
• Molecular Mass: 239.22792
• Monoisotopic Mass: 239.09060591
• SMILES: [N+](=O)(c1ccc(NC(=O)NCCOC)cc1)[O-]
• Canonical SMILES: COCCNC(=O)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H13N3O4/c1-17-7-6-11-10(14)12-8-2-4-9(5-3-8)13(15)16/h2-5H,6-7H2,1H3,(H2,11,12,14)
• InChIKey: PGXZNKSUHMEKQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-(4-nitrophenyl)urea
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-(4-nitrophenyl)urea
• Synonyms: N-(2-methoxyethyl)-N'-(4-nitrophenyl)urea

Database IDs

• MDL Number: MFCD00089914
• PubChem SID: 164310009
• PubChem CID: 4046618

CALCULATED PROPERTIES

• Acid pKa: 12.770361
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9940954
• LogD (pH = 7.4): 0.99409366
• Log P: 0.9940954
• Molar Refractivity: 62.8626 cm^3
• Polarizability: 22.686316 Å^3
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.491

Product Information

• Purity: 95%