1-(4-chlorophenyl)-3-(2-chloropyridin-3-yl)urea

• ChemBase ID: 86901
• Molecular Formular: C12H9Cl2N3O
• Molecular Mass: 282.12536
• Monoisotopic Mass: 281.01226728
• SMILES: N(c1cccnc1Cl)C(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: O=C(Nc1cccnc1Cl)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C12H9Cl2N3O/c13-8-3-5-9(6-4-8)16-12(18)17-10-2-1-7-15-11(10)14/h1-7H,(H2,16,17,18)
• InChIKey: VXAJURWPZBTJTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-(2-chloropyridin-3-yl)urea
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-(2-chloropyridin-3-yl)urea
• Synonyms: N-(4-chlorophenyl)-N'-(2-chloropyridin-3-yl)urea

Database IDs

• MDL Number: MFCD02180951
• PubChem SID: 162074017
• PubChem CID: 727780

CALCULATED PROPERTIES

• Log P: 3.3292494
• Molar Refractivity: 74.5668 cm^3
• Polarizability: 27.04868 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.295069
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3292375
• LogD (pH = 7.4): 3.3287241