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

• ChemBase ID: 79888
• Molecular Formular: C20H18N4O8
• Molecular Mass: 442.37892
• Monoisotopic Mass: 442.11246356
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)[N+](=O)[O-])C(=O)N(CCC)CCC)[O-]
• Canonical SMILES: CCCN(C(=O)c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CCC
• InChI: InChI=1S/C20H18N4O8/c1-3-5-21(6-4-2)20(26)15-9-11(22(27)28)7-13-17(15)18-14(19(13)25)8-12(23(29)30)10-16(18)24(31)32/h7-10H,3-6H2,1-2H3
• InChIKey: SAOMGZYUCUIHAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00218522
• PubChem SID: 162044651
• PubChem CID: 2775576

CALCULATED PROPERTIES

• Acid pKa: 18.470701
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.983183
• LogD (pH = 7.4): 3.983184
• Log P: 3.983184
• Molar Refractivity: 115.1028 cm^3
• Polarizability: 42.228855 Å^3
• Polar Surface Area: 174.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true