N-methyl-2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxamide

• ChemBase ID: 80120
• Molecular Formular: C15H8N4O8
• Molecular Mass: 372.24602
• Monoisotopic Mass: 372.03421324
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)[N+](=O)[O-])C(=O)NC)[O-]
• Canonical SMILES: CNC(=O)c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C15H8N4O8/c1-16-15(21)10-4-6(17(22)23)2-8-12(10)13-9(14(8)20)3-7(18(24)25)5-11(13)19(26)27/h2-5H,1H3,(H,16,21)
• InChIKey: PGDUCPHHFAJTRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxamide
• IUPAC Traditional name: N-methyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide
• Synonyms: N4-methyl-2,5,7-trinitro-9-oxo-9H-4-fluorenecarboxamide

Database IDs

• MDL Number: MFCD00278741
• PubChem SID: 162067240
• PubChem CID: 2775826

CALCULATED PROPERTIES

• Acid pKa: 13.692122
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.0008473
• LogD (pH = 7.4): 2.000847
• Log P: 2.0008473
• Molar Refractivity: 91.6609 cm^3
• Polarizability: 33.12481 Å^3
• Polar Surface Area: 183.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true