(3-nitrophenyl)urea

• ChemBase ID: 253808
• Molecular Formular: C7H7N3O3
• Molecular Mass: 181.14878
• Monoisotopic Mass: 181.0487411
• SMILES: [N+](=O)(c1cc(NC(=O)N)ccc1)[O-]
• Canonical SMILES: NC(=O)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H7N3O3/c8-7(11)9-5-2-1-3-6(4-5)10(12)13/h1-4H,(H3,8,9,11)
• InChIKey: UUIRARUHMZIJCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-nitrophenyl)urea
• IUPAC Traditional name: 3-nitrophenylurea
• Synonyms: N-(3-nitrophenyl)urea

Database IDs

• MDL Number: MFCD00025422
• PubChem SID: 164309718
• PubChem CID: 3400496

CALCULATED PROPERTIES

• Acid pKa: 13.050127
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.81739485
• LogD (pH = 7.4): 0.8173939
• Log P: 0.81739485
• Molar Refractivity: 46.9224 cm^3
• Polarizability: 16.475113 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.236

Product Information

• Purity: 95%