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

• ChemBase ID: 85219
• Molecular Formular: C18H14N4O8
• Molecular Mass: 414.32576
• Monoisotopic Mass: 414.08116343
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])C(=O)NCCCC)[N+](=O)[O-])[O-]
• Canonical SMILES: CCCCNC(=O)c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C18H14N4O8/c1-2-3-4-19-18(24)13-7-9(20(25)26)5-11-15(13)16-12(17(11)23)6-10(21(27)28)8-14(16)22(29)30/h5-8H,2-4H2,1H3,(H,19,24)
• InChIKey: GNEKYZVLXPULNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00832231
• PubChem SID: 162072335
• PubChem CID: 4142204

CALCULATED PROPERTIES

• Acid pKa: 13.788797
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.3247461
• LogD (pH = 7.4): 3.3247461
• Log P: 3.3247464
• Molar Refractivity: 105.5345 cm^3
• Polarizability: 38.58145 Å^3
• Polar Surface Area: 183.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true