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

• ChemBase ID: 80033
• Molecular Formular: C18H13N3O9
• Molecular Mass: 415.31052
• Monoisotopic Mass: 415.06517901
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)[N+](=O)[O-])C(=O)OCC(C)C)[O-]
• Canonical SMILES: CC(COC(=O)c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C18H13N3O9/c1-8(2)7-30-18(23)13-5-9(19(24)25)3-11-15(13)16-12(17(11)22)4-10(20(26)27)6-14(16)21(28)29/h3-6,8H,7H2,1-2H3
• InChIKey: PPYNJUXDMLCYRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00275801
• PubChem SID: 162067153
• PubChem CID: 2775729

CALCULATED PROPERTIES

• Acid pKa: 18.442266
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.174311
• LogD (pH = 7.4): 4.174311
• Log P: 4.174311
• Molar Refractivity: 103.4553 cm^3
• Polarizability: 38.34627 Å^3
• Polar Surface Area: 180.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true