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

• ChemBase ID: 79887
• Molecular Formular: C18H14N4O8
• Molecular Mass: 414.32576
• Monoisotopic Mass: 414.08116343
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)[N+](=O)[O-])C(=O)N(CC)CC)[O-]
• Canonical SMILES: CCN(C(=O)c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CC
• InChI: InChI=1S/C18H14N4O8/c1-3-19(4-2)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,3-4H2,1-2H3
• InChIKey: CAWMIAGOJJQOFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00218521
• PubChem SID: 162044650
• PubChem CID: 2775574

CALCULATED PROPERTIES

• Acid pKa: 18.47071
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.938139
• LogD (pH = 7.4): 2.9381392
• Log P: 2.9381392
• Molar Refractivity: 106.0548 cm^3
• Polarizability: 38.58129 Å^3
• Polar Surface Area: 174.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true