2-ethoxyethyl 9-(dicyanomethylidene)-2,5,7-trinitro-9H-fluorene-4-carboxylate

• ChemBase ID: 79832
• Molecular Formular: C21H13N5O9
• Molecular Mass: 479.35602
• Monoisotopic Mass: 479.07132702
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1C2=C(C#N)C#N)[N+](=O)[O-])C(=O)OCCOCC)[N+](=O)[O-])[O-]
• Canonical SMILES: CCOCCOC(=O)c1cc(cc2c1c1c(C2=C(C#N)C#N)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C21H13N5O9/c1-2-34-3-4-35-21(27)16-7-12(24(28)29)5-14-18(11(9-22)10-23)15-6-13(25(30)31)8-17(26(32)33)20(15)19(14)16/h5-8H,2-4H2,1H3
• InChIKey: WHOBMRMYOZFLCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxyethyl 9-(dicyanomethylidene)-2,5,7-trinitro-9H-fluorene-4-carboxylate
• IUPAC Traditional name: 2-ethoxyethyl 9-(dicyanomethylidene)-2,5,7-trinitrofluorene-4-carboxylate
• Synonyms: 2-ethoxyethyl 9-(dicyanomethylidene)-2,5,7-trinitro-9H-fluorene-4-carboxylate

Database IDs

• MDL Number: MFCD00218421
• PubChem SID: 162044595
• PubChem CID: 2775515

CALCULATED PROPERTIES

• Acid pKa: 19.805754
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 3.4130006
• LogD (pH = 7.4): 3.4130006
• Log P: 3.4130006
• Molar Refractivity: 129.5152 cm^3
• Polarizability: 43.892555 Å^3
• Polar Surface Area: 220.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true