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

• ChemBase ID: 80122
• 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)N(C)C)[O-]
• Canonical SMILES: CN(C(=O)c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C16H10N4O8/c1-17(2)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,1-2H3
• InChIKey: GZECYQNUKHHYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00278743
• PubChem SID: 162067242
• PubChem CID: 2775829

CALCULATED PROPERTIES

• Acid pKa: 18.470901
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.2245233
• LogD (pH = 7.4): 2.2245233
• Log P: 2.2245233
• Molar Refractivity: 96.5576 cm^3
• Polarizability: 34.94128 Å^3
• Polar Surface Area: 174.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true