(2R,3R)-2-benzoyl-3-(2-nitrophenyl)oxirane

• ChemBase ID: 84996
• Molecular Formular: C15H11NO4
• Molecular Mass: 269.25214
• Monoisotopic Mass: 269.06880784
• SMILES: O1[C@H]([C@H]1c1c(cccc1)[N+](=O)[O-])C(=O)c1ccccc1
• Canonical SMILES: O=C([C@@H]1O[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C15H11NO4/c17-13(10-6-2-1-3-7-10)15-14(20-15)11-8-4-5-9-12(11)16(18)19/h1-9,14-15H/t14-,15+/m1/s1
• InChIKey: YYDCQFLIOWAXNZ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-benzoyl-3-(2-nitrophenyl)oxirane
• IUPAC Traditional name: (2R,3R)-2-benzoyl-3-(2-nitrophenyl)oxirane
• Synonyms: [3-(2-nitrophenyl)oxiran-2-yl](phenyl)methanone

Database IDs

• MDL Number: MFCD00220498
• PubChem SID: 162072112
• PubChem CID: 24944360

CALCULATED PROPERTIES

• Acid pKa: 14.75493
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1214275
• LogD (pH = 7.4): 3.1214275
• Log P: 3.1214275
• Molar Refractivity: 72.298 cm^3
• Polarizability: 27.3309 Å^3
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true