3,3-dimethyl-1-(2-nitrophenyl)urea

• ChemBase ID: 258775
• Molecular Formular: C9H11N3O3
• Molecular Mass: 209.20194
• Monoisotopic Mass: 209.08004123
• SMILES: [N+](=O)(c1c(NC(=O)N(C)C)cccc1)[O-]
• Canonical SMILES: O=C(N(C)C)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H11N3O3/c1-11(2)9(13)10-7-5-3-4-6-8(7)12(14)15/h3-6H,1-2H3,(H,10,13)
• InChIKey: FRBHCWIPAUJHEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-(2-nitrophenyl)urea
• IUPAC Traditional name: 3,3-dimethyl-1-(2-nitrophenyl)urea
• Synonyms: 3,3-dimethyl-1-(2-nitrophenyl)urea

Database IDs

• MDL Number: MFCD01034780
• PubChem SID: 164314685
• PubChem CID: 551866

CALCULATED PROPERTIES

• Acid pKa: 11.146088
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2647461
• LogD (pH = 7.4): 1.2646729
• Log P: 1.264747
• Molar Refractivity: 56.7158 cm^3
• Polarizability: 20.119144 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.368

Product Information

• Purity: 95%