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

• ChemBase ID: 79829
• Molecular Formular: C18H13N3O10
• Molecular Mass: 431.30992
• Monoisotopic Mass: 431.06009363
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])C(=O)OCCOCC)[N+](=O)[O-])[O-]
• Canonical SMILES: CCOCCOC(=O)c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C18H13N3O10/c1-2-30-3-4-31-18(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: PXAYOHHGLLRQBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00218414
• PubChem SID: 162044592
• PubChem CID: 2775512

CALCULATED PROPERTIES

• Acid pKa: 18.442223
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 3.2398403
• LogD (pH = 7.4): 3.2398403
• Log P: 3.2398403
• Molar Refractivity: 105.5032 cm^3
• Polarizability: 39.099945 Å^3
• Polar Surface Area: 190.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true