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

• ChemBase ID: 80117
• 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)OC(C)C)[O-]
• Canonical SMILES: CC(OC(=O)c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C17H11N3O9/c1-7(2)29-17(22)12-5-8(18(23)24)3-10-14(12)15-11(16(10)21)4-9(19(25)26)6-13(15)20(27)28/h3-7H,1-2H3
• InChIKey: HGQJBWAOTPXHMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00278738
• PubChem SID: 162067237
• PubChem CID: 2775822

CALCULATED PROPERTIES

• Acid pKa: 18.442173
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.7033908
• LogD (pH = 7.4): 3.7033908
• Log P: 3.7033908
• Molar Refractivity: 98.8785 cm^3
• Polarizability: 36.526394 Å^3
• Polar Surface Area: 180.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true