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

• ChemBase ID: 80032
• 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)OCCCC)[O-]
• Canonical SMILES: CCCCOC(=O)c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C18H13N3O9/c1-2-3-4-30-18(23)13-7-9(19(24)25)5-11-15(13)16-12(17(11)22)6-10(20(26)27)8-14(16)21(28)29/h5-8H,2-4H2,1H3
• InChIKey: AZDYSZXTLGWCIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00275800
• PubChem SID: 162067152
• PubChem CID: 2775728

CALCULATED PROPERTIES

• Acid pKa: 18.442272
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.2539067
• LogD (pH = 7.4): 4.2539067
• Log P: 4.2539067
• Molar Refractivity: 103.5847 cm^3
• Polarizability: 38.346275 Å^3
• Polar Surface Area: 180.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true