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

• ChemBase ID: 80035
• Molecular Formular: C19H15N3O9
• Molecular Mass: 429.3371
• Monoisotopic Mass: 429.08082908
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)[N+](=O)[O-])C(=O)OCCC(C)C)[O-]
• Canonical SMILES: CC(CCOC(=O)c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C19H15N3O9/c1-9(2)3-4-31-19(24)14-7-10(20(25)26)5-12-16(14)17-13(18(12)23)6-11(21(27)28)8-15(17)22(29)30/h5-9H,3-4H2,1-2H3
• InChIKey: CSGFOSVOELHPGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl 2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxylate
• IUPAC Traditional name: 3-methylbutyl 2,5,7-trinitro-9-oxofluorene-4-carboxylate
• Synonyms: isopentyl 2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxylate

Database IDs

• MDL Number: MFCD00275803
• PubChem SID: 162067155
• PubChem CID: 2775731

CALCULATED PROPERTIES

• Acid pKa: 18.442272
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.540926
• LogD (pH = 7.4): 4.540926
• Log P: 4.540926
• Molar Refractivity: 108.1333 cm^3
• Polarizability: 40.16809 Å^3
• Polar Surface Area: 180.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true