diethyl {[(4-chloro-2-nitrophenyl)amino]methyl}phosphonate

• ChemBase ID: 84769
• Molecular Formular: C11H16ClN2O5P
• Molecular Mass: 322.681901
• Monoisotopic Mass: 322.04853593
• SMILES: [N+](=O)(c1cc(ccc1NCP(=O)(OCC)OCC)Cl)[O-]
• Canonical SMILES: CCOP(=O)(CNc1ccc(cc1[N+](=O)[O-])Cl)OCC
• InChI: InChI=1S/C11H16ClN2O5P/c1-3-18-20(17,19-4-2)8-13-10-6-5-9(12)7-11(10)14(15)16/h5-7,13H,3-4,8H2,1-2H3
• InChIKey: QLWBKMAVIJATAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[(4-chloro-2-nitrophenyl)amino]methyl}phosphonate
• IUPAC Traditional name: diethyl [(4-chloro-2-nitrophenyl)amino]methylphosphonate
• Synonyms: diethyl (4-chloro-2-nitroanilino)methylphosphonate

Database IDs

• MDL Number: MFCD01566883
• PubChem SID: 162071885
• PubChem CID: 603785

CALCULATED PROPERTIES

• Acid pKa: 10.299256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3879476
• LogD (pH = 7.4): 3.387426
• Log P: 3.3879542
• Molar Refractivity: 77.4198 cm^3
• Polarizability: 29.280437 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true