3-methylbutyl 9-(hydroxyimino)-2,5,7-trinitro-9H-fluorene-4-carboxylate

• ChemBase ID: 80054
• Molecular Formular: C19H16N4O9
• Molecular Mass: 444.35174
• Monoisotopic Mass: 444.09172811
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])/C(=N\O)/c1c2c(cc(c1)[N+](=O)[O-])C(=O)OCCC(C)C)[O-]
• Canonical SMILES: O/N=C\1/c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])C(=O)OCCC(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C19H16N4O9/c1-9(2)3-4-32-19(24)14-7-10(21(26)27)5-12-16(14)17-13(18(12)20-25)6-11(22(28)29)8-15(17)23(30)31/h5-9,25H,3-4H2,1-2H3
• InChIKey: DZKCJGGOCRMADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl 9-(hydroxyimino)-2,5,7-trinitro-9H-fluorene-4-carboxylate
• IUPAC Traditional name: 3-methylbutyl 9-(hydroxyimino)-2,5,7-trinitrofluorene-4-carboxylate
• Synonyms: isopentyl 9-hydroxyimino-2,5,7-trinitro-9H-fluorene-4-carboxylate

Database IDs

• MDL Number: MFCD00275876
• PubChem SID: 162067174
• PubChem CID: 6183337

CALCULATED PROPERTIES

• Acid pKa: 7.3877487
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 4.544842
• LogD (pH = 7.4): 4.2450805
• Log P: 4.550406
• Molar Refractivity: 111.955 cm^3
• Polarizability: 41.367283 Å^3
• Polar Surface Area: 196.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true