2-oxo-2-phenylethyl 2-chloro-5-nitrobenzoate

• ChemBase ID: 84109
• Molecular Formular: C15H10ClNO5
• Molecular Mass: 319.6966
• Monoisotopic Mass: 319.02475011
• SMILES: [N+](=O)(c1cc(c(cc1)Cl)C(=O)OCC(=O)c1ccccc1)[O-]
• Canonical SMILES: O=C(c1ccccc1)COC(=O)c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C15H10ClNO5/c16-13-7-6-11(17(20)21)8-12(13)15(19)22-9-14(18)10-4-2-1-3-5-10/h1-8H,9H2
• InChIKey: GZVATEIAGYVWFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-phenylethyl 2-chloro-5-nitrobenzoate
• IUPAC Traditional name: 2-oxo-2-phenylethyl 2-chloro-5-nitrobenzoate
• Synonyms: 2-oxo-2-phenylethyl 2-chloro-5-nitrobenzoate

Database IDs

• MDL Number: MFCD00124241
• PubChem SID: 162071225
• PubChem CID: 736941

CALCULATED PROPERTIES

• Acid pKa: 13.716639
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.752974
• LogD (pH = 7.4): 3.7529738
• Log P: 3.752974
• Molar Refractivity: 80.1145 cm^3
• Polarizability: 30.09056 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true