3-(4-chloro-3-nitrophenyl)-1-(3-chlorophenyl)urea

• ChemBase ID: 83089
• Molecular Formular: C13H9Cl2N3O3
• Molecular Mass: 326.13486
• Monoisotopic Mass: 325.00209652
• SMILES: [N+](=O)(c1c(ccc(c1)NC(=O)Nc1cccc(c1)Cl)Cl)[O-]
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)Nc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C13H9Cl2N3O3/c14-8-2-1-3-9(6-8)16-13(19)17-10-4-5-11(15)12(7-10)18(20)21/h1-7H,(H2,16,17,19)
• InChIKey: AUQYCOQTHNMVJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-3-nitrophenyl)-1-(3-chlorophenyl)urea
• IUPAC Traditional name: 3-(4-chloro-3-nitrophenyl)-1-(3-chlorophenyl)urea
• Synonyms: N-(4-chloro-3-nitrophenyl)-N'-(3-chlorophenyl)urea

Database IDs

• MDL Number: MFCD00126340
• PubChem SID: 162070208
• PubChem CID: 734390

CALCULATED PROPERTIES

• Acid pKa: 11.224294
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.266728
• LogD (pH = 7.4): 4.266667
• Log P: 4.266729
• Molar Refractivity: 82.9871 cm^3
• Polarizability: 29.851288 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true