2-(dimethylamino)-4,5,7-trinitro-9H-fluoren-9-one

• ChemBase ID: 79803
• Molecular Formular: C15H10N4O7
• Molecular Mass: 358.2625
• Monoisotopic Mass: 358.05494868
• SMILES: [N+](=O)(c1c2c(cc(c1)N(C)C)C(=O)c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: CN(c1cc2c(c(c1)[N+](=O)[O-])c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C15H10N4O7/c1-16(2)7-3-9-13(11(5-7)18(23)24)14-10(15(9)20)4-8(17(21)22)6-12(14)19(25)26/h3-6H,1-2H3
• InChIKey: DWTBMWKUNWRWSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-4,5,7-trinitro-9H-fluoren-9-one
• IUPAC Traditional name: 2-(dimethylamino)-4,5,7-trinitrofluoren-9-one
• Synonyms: 2-(dimethylamino)-4,5,7-trinitro-9H-fluoren-9-one

Database IDs

• MDL Number: MFCD00218306
• PubChem SID: 162044566
• PubChem CID: 2775478

CALCULATED PROPERTIES

• Acid pKa: 18.449606
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.0345514
• LogD (pH = 7.4): 3.0345745
• Log P: 3.0345747
• Molar Refractivity: 92.1144 cm^3
• Polarizability: 33.176422 Å^3
• Polar Surface Area: 157.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true