2,7-dinitro-N-(3-nitrophenyl)-9-oxo-9H-fluorene-4-carboxamide

• ChemBase ID: 85100
• Molecular Formular: C20H10N4O8
• Molecular Mass: 434.3154
• Monoisotopic Mass: 434.0498633
• SMILES: [N+](=O)(c1cc2c(c(c1)C(=O)Nc1cccc(c1)[N+](=O)[O-])c1ccc(cc1C2=O)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)Nc2cccc(c2)[N+](=O)[O-])c2c(c1)C(=O)c1c2ccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C20H10N4O8/c25-19-15-7-12(23(29)30)4-5-14(15)18-16(19)8-13(24(31)32)9-17(18)20(26)21-10-2-1-3-11(6-10)22(27)28/h1-9H,(H,21,26)
• InChIKey: SSEWBNDBUHOLEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dinitro-N-(3-nitrophenyl)-9-oxo-9H-fluorene-4-carboxamide
• IUPAC Traditional name: 2,7-dinitro-N-(3-nitrophenyl)-9-oxofluorene-4-carboxamide
• Synonyms: N4-(3-nitrophenyl)-2,7-dinitro-9-oxo-9H-4-fluorenecarboxamide

Database IDs

• MDL Number: MFCD00276524
• PubChem SID: 162072216
• PubChem CID: 4104991

CALCULATED PROPERTIES

• Acid pKa: 9.0252075
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 4.0182924
• LogD (pH = 7.4): 4.0087547
• Log P: 4.018416
• Molar Refractivity: 113.2193 cm^3
• Polarizability: 40.929127 Å^3
• Polar Surface Area: 183.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true