5-fluoro-2-nitrophenyl 4-nitrobenzoate

• ChemBase ID: 95326
• Molecular Formular: C13H7FN2O6
• Molecular Mass: 306.2028832
• Monoisotopic Mass: 306.02881417
• SMILES: [N+](=O)(c1ccc(cc1OC(=O)c1ccc(cc1)[N+](=O)[O-])F)[O-]
• Canonical SMILES: Fc1ccc(c(c1)OC(=O)c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C13H7FN2O6/c14-9-3-6-11(16(20)21)12(7-9)22-13(17)8-1-4-10(5-2-8)15(18)19/h1-7H
• InChIKey: GANWZDYNQBLISZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-nitrophenyl 4-nitrobenzoate
• IUPAC Traditional name: 5-fluoro-2-nitrophenyl 4-nitrobenzoate
• Synonyms: 5-fluoro-2-nitrophenyl 4-nitrobenzoate

Database IDs

• MDL Number: MFCD00275264
• PubChem SID: 162081976
• PubChem CID: 2779578

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6573515
• LogD (pH = 7.4): 3.6573515
• Log P: 3.6573515
• Molar Refractivity: 72.7267 cm^3
• Polarizability: 26.156456 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true