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

• ChemBase ID: 80049
• Molecular Formular: C18H7N5O8
• Molecular Mass: 421.27688
• Monoisotopic Mass: 421.02946221
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])C(=O)OC)[O-]
• Canonical SMILES: COC(=O)c1cc(cc2c1c1c(cc(cc1C2=C(C#N)C#N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C18H7N5O8/c1-31-18(24)13-4-9(21(25)26)2-11-15(8(6-19)7-20)12-3-10(22(27)28)5-14(23(29)30)17(12)16(11)13/h2-5H,1H3
• InChIKey: UTOKSOMQBUBPNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00275856
• PubChem SID: 162067169
• PubChem CID: 2775748

CALCULATED PROPERTIES

• Acid pKa: 19.805916
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 3.103168
• LogD (pH = 7.4): 3.103168
• Log P: 3.103168
• Molar Refractivity: 113.7231 cm^3
• Polarizability: 37.681923 Å^3
• Polar Surface Area: 211.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true