N-(2,4,5,7-tetranitro-9H-fluoren-9-ylidene)hydroxylamine

• ChemBase ID: 79895
• Molecular Formular: C13H5N5O9
• Molecular Mass: 375.2069
• Monoisotopic Mass: 375.00872677
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])/C(=N\O)/c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: O/N=C/1\c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C13H5N5O9/c19-14-13-7-1-5(15(20)21)3-9(17(24)25)11(7)12-8(13)2-6(16(22)23)4-10(12)18(26)27/h1-4,19H
• InChIKey: YTLLBOORAOBVSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4,5,7-tetranitro-9H-fluoren-9-ylidene)hydroxylamine
• IUPAC Traditional name: N-(2,4,5,7-tetranitrofluoren-9-ylidene)hydroxylamine
• Synonyms: 2,4,5,7-tetranitro-9H-fluoren-9-one oxime

Database IDs

• MDL Number: MFCD00218530
• PubChem SID: 162044658
• PubChem CID: 299515

CALCULATED PROPERTIES

• Acid pKa: 6.888177
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): 2.8586566
• LogD (pH = 7.4): 2.2535443
• Log P: 2.875995
• Molar Refractivity: 88.8322 cm^3
• Polarizability: 31.638699 Å^3
• Polar Surface Area: 215.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true