propyl 2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxylate

• ChemBase ID: 80115
• Molecular Formular: C17H11N3O9
• Molecular Mass: 401.28394
• Monoisotopic Mass: 401.04952895
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)[N+](=O)[O-])C(=O)OCCC)[O-]
• Canonical SMILES: CCCOC(=O)c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C17H11N3O9/c1-2-3-29-17(22)12-6-8(18(23)24)4-10-14(12)15-11(16(10)21)5-9(19(25)26)7-13(15)20(27)28/h4-7H,2-3H2,1H3
• InChIKey: FQNJJBAPXZFMQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxylate
• IUPAC Traditional name: propyl 2,5,7-trinitro-9-oxofluorene-4-carboxylate
• Synonyms: propyl 2,5,7-trinitro-9-oxo-9H-4-fluorenecarboxylate

Database IDs

• MDL Number: MFCD00278737
• PubChem SID: 162067235
• PubChem CID: 2775820

CALCULATED PROPERTIES

• Acid pKa: 18.442272
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.8093383
• LogD (pH = 7.4): 3.8093383
• Log P: 3.8093383
• Molar Refractivity: 98.9837 cm^3
• Polarizability: 36.526417 Å^3
• Polar Surface Area: 180.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true