2,4,5,7-tetranitro-9H-fluoren-9-one

• ChemBase ID: 82208
• Molecular Formular: C13H4N4O9
• Molecular Mass: 360.19226
• Monoisotopic Mass: 359.99782773
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: O=C1c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C13H4N4O9/c18-13-7-1-5(14(19)20)3-9(16(23)24)11(7)12-8(13)2-6(15(21)22)4-10(12)17(25)26/h1-4H
• InChIKey: JOERSAVCLPYNIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5,7-tetranitro-9H-fluoren-9-one
• IUPAC Traditional name: 2,4,5,7-tetranitrofluoren-9-one
• Synonyms: 2,4,5,7-tetranitro-9H-fluoren-9-one

Database IDs

• MDL Number: MFCD00001143
• PubChem SID: 162069327
• PubChem CID: 69780

CALCULATED PROPERTIES

• Acid pKa: 18.012266
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 2.8665152
• LogD (pH = 7.4): 2.8665152
• Log P: 2.8665152
• Molar Refractivity: 85.0105 cm^3
• Polarizability: 30.432276 Å^3
• Polar Surface Area: 200.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251-255°C

Safety Information

• Storage Warning: Irritant