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

• ChemBase ID: 80050
• Molecular Formular: C22H23N5O8
• Molecular Mass: 485.44672
• Monoisotopic Mass: 485.15466272
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])/C(=N\O)/c1c2c(cc(c1)[N+](=O)[O-])C(=O)N(CCCC)CCCC)[O-]
• Canonical SMILES: CCCCN(C(=O)c1cc(cc2c1c1c(/C/2=N\O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CCCC
• InChI: InChI=1S/C22H23N5O8/c1-3-5-7-24(8-6-4-2)22(28)17-11-13(25(30)31)9-15-19(17)20-16(21(15)23-29)10-14(26(32)33)12-18(20)27(34)35/h9-12,29H,3-8H2,1-2H3
• InChIKey: KQSSMGMZSNSHHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00275861
• PubChem SID: 162067170
• PubChem CID: 6084088

CALCULATED PROPERTIES

• Acid pKa: 5.1627703
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 4.384165
• LogD (pH = 7.4): 2.87906
• Log P: 4.881801
• Molar Refractivity: 128.1265 cm^3
• Polarizability: 47.077614 Å^3
• Polar Surface Area: 190.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true