3-(3-nitrophenyl)-1-phenylurea

• ChemBase ID: 253272
• Molecular Formular: C13H11N3O3
• Molecular Mass: 257.24474
• Monoisotopic Mass: 257.08004123
• SMILES: [N+](=O)(c1cc(NC(=O)Nc2ccccc2)ccc1)[O-]
• Canonical SMILES: O=C(Nc1ccccc1)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H11N3O3/c17-13(14-10-5-2-1-3-6-10)15-11-7-4-8-12(9-11)16(18)19/h1-9H,(H2,14,15,17)
• InChIKey: MKGHYUVMRJIWPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-nitrophenyl)-1-phenylurea
• IUPAC Traditional name: 3-(3-nitrophenyl)-1-phenylurea
• Synonyms: N-(3-nitrophenyl)-N'-phenylurea

Database IDs

• CAS Number: 2000-54-6
• MDL Number: MFCD00024333
• PubChem SID: 164309182
• PubChem CID: 302800

CALCULATED PROPERTIES

• Acid pKa: 11.256079
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0586386
• LogD (pH = 7.4): 3.0585818
• Log P: 3.0586393
• Molar Refractivity: 73.3775 cm^3
• Polarizability: 25.96398 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.401

Product Information

• Purity: 95%