2,4,7-trinitro-5-(piperidine-1-carbonyl)-9H-fluoren-9-one

• ChemBase ID: 79890
• Molecular Formular: C19H14N4O8
• Molecular Mass: 426.33646
• Monoisotopic Mass: 426.08116343
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)[N+](=O)[O-])C(=O)N1CCCCC1)[O-]
• Canonical SMILES: O=C(c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N1CCCCC1
• InChI: InChI=1S/C19H14N4O8/c24-18-12-6-10(21(26)27)8-14(19(25)20-4-2-1-3-5-20)16(12)17-13(18)7-11(22(28)29)9-15(17)23(30)31/h6-9H,1-5H2
• InChIKey: XQGJLHAKPQGERB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,7-trinitro-5-(piperidine-1-carbonyl)-9H-fluoren-9-one
• IUPAC Traditional name: 2,4,7-trinitro-5-(piperidine-1-carbonyl)fluoren-9-one
• Synonyms: 2,4,7-trinitro-5-(piperidinocarbonyl)-9H-fluoren-9-one

Database IDs

• MDL Number: MFCD00218524
• PubChem SID: 162044653
• PubChem CID: 2775579

CALCULATED PROPERTIES

• Acid pKa: 18.470701
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.074889
• LogD (pH = 7.4): 3.0748894
• Log P: 3.0748894
• Molar Refractivity: 108.6996 cm^3
• Polarizability: 39.697315 Å^3
• Polar Surface Area: 174.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true