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

• ChemBase ID: 80057
• Molecular Formular: C21H13N5O8
• Molecular Mass: 463.35662
• Monoisotopic Mass: 463.0764124
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])C(=O)OCC(C)C)[O-]
• Canonical SMILES: N#CC(=C1c2cc(cc(c2c2c1cc(cc2C(=O)OCC(C)C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C#N
• InChI: InChI=1S/C21H13N5O8/c1-10(2)9-34-21(27)16-5-12(24(28)29)3-14-18(11(7-22)8-23)15-4-13(25(30)31)6-17(26(32)33)20(15)19(14)16/h3-6,10H,9H2,1-2H3
• InChIKey: FKXXYLZIYNJZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00275883
• PubChem SID: 162067177
• PubChem CID: 2775756

CALCULATED PROPERTIES

• Acid pKa: 19.805798
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 4.347471
• LogD (pH = 7.4): 4.347471
• Log P: 4.347471
• Molar Refractivity: 127.4673 cm^3
• Polarizability: 43.143047 Å^3
• Polar Surface Area: 211.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true