[(4-nitrophenyl)methyl]urea

• ChemBase ID: 262887
• Molecular Formular: C8H9N3O3
• Molecular Mass: 195.17536
• Monoisotopic Mass: 195.06439116
• SMILES: [N+](=O)(c1ccc(CNC(=O)N)cc1)[O-]
• Canonical SMILES: NC(=O)NCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H9N3O3/c9-8(12)10-5-6-1-3-7(4-2-6)11(13)14/h1-4H,5H2,(H3,9,10,12)
• InChIKey: JTVLKCKOMVXJQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-nitrophenyl)methyl]urea
• IUPAC Traditional name: (4-nitrophenyl)methylurea
• Synonyms: [(4-nitrophenyl)methyl]urea

Database IDs

• MDL Number: MFCD13195911
• PubChem SID: 164318797
• PubChem CID: 14906079

CALCULATED PROPERTIES

• Acid pKa: 13.978099
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5242995
• LogD (pH = 7.4): 0.52429944
• Log P: 0.5242995
• Molar Refractivity: 49.9766 cm^3
• Polarizability: 18.302227 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.477

Product Information

• Purity: 95%