N-butyl-9-(hydroxyimino)-2,5,7-trinitro-9H-fluorene-4-carboxamide

• ChemBase ID: 85226
• Molecular Formular: C18H15N5O8
• Molecular Mass: 429.3404
• Monoisotopic Mass: 429.09206247
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])/C(=N\O)/c1c2c(cc(c1)[N+](=O)[O-])C(=O)NCCCC)[O-]
• Canonical SMILES: CCCCNC(=O)c1cc(cc2c1c1c(/C/2=N\O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C18H15N5O8/c1-2-3-4-19-18(24)13-7-9(21(26)27)5-11-15(13)16-12(17(11)20-25)6-10(22(28)29)8-14(16)23(30)31/h5-8,25H,2-4H2,1H3,(H,19,24)
• InChIKey: NHWVARIWZZAHTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-9-(hydroxyimino)-2,5,7-trinitro-9H-fluorene-4-carboxamide
• IUPAC Traditional name: N-butyl-9-(hydroxyimino)-2,5,7-trinitrofluorene-4-carboxamide
• Synonyms: N4-butyl-9-hydroxyimino-2,5,7-trinitro-9H-fluorene-4-carboxamide

Database IDs

• MDL Number: MFCD00832264
• PubChem SID: 162072342
• PubChem CID: 6002234

CALCULATED PROPERTIES

• Acid pKa: 5.0462294
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 2.7547193
• LogD (pH = 7.4): 1.2683997
• Log P: 3.3342261
• Molar Refractivity: 109.3562 cm^3
• Polarizability: 39.78108 Å^3
• Polar Surface Area: 199.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true