2-amino-3-nitro-9H-fluoren-9-one

• ChemBase ID: 109173
• Molecular Formular: C13H8N2O3
• Molecular Mass: 240.21422
• Monoisotopic Mass: 240.05349213
• SMILES: Nc1cc2c(cc1[N+](=O)[O-])c1ccccc1C2=O
• Canonical SMILES: [O-][N+](=O)c1cc2c3ccccc3C(=O)c2cc1N
• InChI: InChI=1S/C13H8N2O3/c14-11-5-10-9(6-12(11)15(17)18)7-3-1-2-4-8(7)13(10)16/h1-6H,14H2
• InChIKey: XIEBABCZBKPITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-nitro-9H-fluoren-9-one
• IUPAC Traditional name: 2-amino-3-nitrofluoren-9-one
• Synonyms: 2-AMINO-3-NITRO-9-FLUORENONE

Database IDs

• CAS Number: 42135-32-0
• PubChem SID: 162094789
• PubChem CID: 4345939

CALCULATED PROPERTIES

• Acid pKa: 15.334576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8676367
• LogD (pH = 7.4): 2.8676367
• Log P: 2.8676367
• Molar Refractivity: 67.7368 cm^3
• Polarizability: 25.596874 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210106

MP Biomedicals Rare Chemical collection