1-(3-chlorophenyl)-3-(diethoxyphosphoryl)urea

• ChemBase ID: 81578
• Molecular Formular: C11H16ClN2O4P
• Molecular Mass: 306.682501
• Monoisotopic Mass: 306.05362131
• SMILES: P(=O)(NC(=O)Nc1cc(ccc1)Cl)(OCC)OCC
• Canonical SMILES: CCOP(=O)(NC(=O)Nc1cccc(c1)Cl)OCC
• InChI: InChI=1S/C11H16ClN2O4P/c1-3-17-19(16,18-4-2)14-11(15)13-10-7-5-6-9(12)8-10/h5-8H,3-4H2,1-2H3,(H2,13,14,15,16)
• InChIKey: QLPWGMCELJUAOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-3-(diethoxyphosphoryl)urea
• IUPAC Traditional name: 1-(3-chlorophenyl)-3-(diethoxyphosphoryl)urea
• Synonyms: 1-(3-Chlorophenyl)-3-diethylphospinato urea

Database IDs

• MDL Number: MFCD00122143
• PubChem SID: 162068697
• PubChem CID: 2777472

CALCULATED PROPERTIES

• Acid pKa: 5.0192685
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8988531
• LogD (pH = 7.4): 1.4457278
• Log P: 2.3749096
• Molar Refractivity: 74.1516 cm^3
• Polarizability: 28.55589 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true