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

• ChemBase ID: 80121
• Molecular Formular: C16H10N4O8
• Molecular Mass: 386.2726
• Monoisotopic Mass: 386.0498633
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)[N+](=O)[O-])C(=O)NCC)[O-]
• Canonical SMILES: CCNC(=O)c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C16H10N4O8/c1-2-17-16(22)11-5-7(18(23)24)3-9-13(11)14-10(15(9)21)4-8(19(25)26)6-12(14)20(27)28/h3-6H,2H2,1H3,(H,17,22)
• InChIKey: GAWNSBIHUGSDHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00278742
• PubChem SID: 162067241
• PubChem CID: 2775827

CALCULATED PROPERTIES

• Acid pKa: 13.792594
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.3576553
• LogD (pH = 7.4): 2.357655
• Log P: 2.3576553
• Molar Refractivity: 96.4095 cm^3
• Polarizability: 34.941402 Å^3
• Polar Surface Area: 183.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true