N'-(2,4-dinitrophenyl)-2,7-dinitro-9-oxo-9H-fluorene-4-carbohydrazide

• ChemBase ID: 79806
• Molecular Formular: C20H10N6O10
• Molecular Mass: 494.3276
• Monoisotopic Mass: 494.04584055
• SMILES: [N+](=O)(c1cc(ccc1NNC(=O)c1cc(cc2c1c1c(cc(cc1)[N+](=O)[O-])C2=O)[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)NNc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])c2c(c1)C(=O)c1c2ccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C20H10N6O10/c27-19-13-5-9(23(29)30)1-3-12(13)18-14(19)6-11(25(33)34)7-15(18)20(28)22-21-16-4-2-10(24(31)32)8-17(16)26(35)36/h1-8,21H,(H,22,28)
• InChIKey: WOPGZCXUGQQZCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2,4-dinitrophenyl)-2,7-dinitro-9-oxo-9H-fluorene-4-carbohydrazide
• IUPAC Traditional name: N'-(2,4-dinitrophenyl)-2,7-dinitro-9-oxofluorene-4-carbohydrazide
• Synonyms: N'4-(2,4-dinitrophenyl)-2,7-dinitro-9-oxo-9H-fluorene-4-carbohydrazide

Database IDs

• MDL Number: MFCD00218314
• PubChem SID: 162044569
• PubChem CID: 4079363

CALCULATED PROPERTIES

• Acid pKa: 10.568358
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): 4.469355
• LogD (pH = 7.4): 4.4690785
• Log P: 4.4693584
• Molar Refractivity: 123.7695 cm^3
• Polarizability: 43.94382 Å^3
• Polar Surface Area: 241.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false