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

• ChemBase ID: 79898
• Molecular Formular: C18H12N4O9
• Molecular Mass: 428.30928
• Monoisotopic Mass: 428.06042798
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)[N+](=O)[O-])C(=O)N1CCOCC1)[O-]
• Canonical SMILES: O=C(c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N1CCOCC1
• InChI: InChI=1S/C18H12N4O9/c23-17-11-5-9(20(25)26)7-13(18(24)19-1-3-31-4-2-19)15(11)16-12(17)6-10(21(27)28)8-14(16)22(29)30/h5-8H,1-4H2
• InChIKey: GNZPQSSEUUBLJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholine-4-carbonyl)-2,5,7-trinitro-9H-fluoren-9-one
• IUPAC Traditional name: 4-(morpholine-4-carbonyl)-2,5,7-trinitrofluoren-9-one
• Synonyms: 4-(morpholinocarbonyl)-2,5,7-trinitro-9H-fluoren-9-one

Database IDs

• MDL Number: MFCD00218532
• PubChem SID: 162044661
• PubChem CID: 2775587

CALCULATED PROPERTIES

• Acid pKa: 18.470608
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 2.0060227
• LogD (pH = 7.4): 2.006023
• Log P: 2.006023
• Molar Refractivity: 105.6321 cm^3
• Polarizability: 38.630695 Å^3
• Polar Surface Area: 184.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true