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

• ChemBase ID: 79894
• Molecular Formular: C13H6N4O7
• Molecular Mass: 330.20934
• Monoisotopic Mass: 330.02364855
• SMILES: [N+](=O)(c1cc(cc2c1c1ccc(cc1/C/2=N/O)[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: O/N=C\1/c2cc(ccc2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C13H6N4O7/c18-14-13-9-3-6(15(19)20)1-2-8(9)12-10(13)4-7(16(21)22)5-11(12)17(23)24/h1-5,18H
• InChIKey: CPGLUGPWOUGEJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00218529
• PubChem SID: 162044657
• PubChem CID: 6104646

CALCULATED PROPERTIES

• Acid pKa: 5.21914
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.4757032
• LogD (pH = 7.4): 0.96647054
• Log P: 2.9360108
• Molar Refractivity: 81.5075 cm^3
• Polarizability: 29.566742 Å^3
• Polar Surface Area: 170.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true