3-ethyl-1-(3-nitrophenyl)urea

• ChemBase ID: 261567
• Molecular Formular: C9H11N3O3
• Molecular Mass: 209.20194
• Monoisotopic Mass: 209.08004123
• SMILES: [N+](=O)(c1cc(NC(=O)NCC)ccc1)[O-]
• Canonical SMILES: CCNC(=O)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H11N3O3/c1-2-10-9(13)11-7-4-3-5-8(6-7)12(14)15/h3-6H,2H2,1H3,(H2,10,11,13)
• InChIKey: MYBAPDHPDMSFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-(3-nitrophenyl)urea
• IUPAC Traditional name: 3-ethyl-1-(3-nitrophenyl)urea
• Synonyms: 3-ethyl-1-(3-nitrophenyl)urea

Database IDs

• MDL Number: MFCD00024340
• PubChem SID: 164317477
• PubChem CID: 4329921

CALCULATED PROPERTIES

• Acid pKa: 12.89832
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3978789
• LogD (pH = 7.4): 1.3978776
• Log P: 1.3978789
• Molar Refractivity: 56.5677 cm^3
• Polarizability: 20.116865 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 2.021

Product Information

• Purity: 95%