N-(7-nitro-9H-fluoren-2-yl)acetamide hydrate

• ChemBase ID: 140202
• Molecular Formular: C15H14N2O4
• Molecular Mass: 286.28266
• Monoisotopic Mass: 286.09535694
• SMILES: CC(=O)Nc1ccc2c(c1)Cc1c2ccc(c1)[N+](=O)[O-].O
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)Cc1c2ccc(c1)[N+](=O)[O-].O
• InChI: InChI=1S/C15H12N2O3.H2O/c1-9(18)16-12-2-4-14-10(7-12)6-11-8-13(17(19)20)3-5-15(11)14;/h2-5,7-8H,6H2,1H3,(H,16,18);1H2
• InChIKey: RRXZEDBSALQENH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(7-nitro-9H-fluoren-2-yl)acetamide hydrate
• IUPAC Traditional name: N-(7-nitro-9H-fluoren-2-yl)acetamide hydrate
• Synonyms: 2-Acetamido-7-nitrofluorene monohydrate; 2-乙酰氨基-7-硝基芴 一水合物

Database IDs

• CAS Number: 72570-99-1
• MDL Number: MFCD00167300
• PubChem SID: 162234446
• PubChem CID: 22916283

CALCULATED PROPERTIES

• Acid pKa: 14.24261
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.916714
• LogD (pH = 7.4): 2.916714
• Log P: 2.916714
• Molar Refractivity: 77.0611 cm^3
• Polarizability: 29.036453 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C15H12N2O3 · H2O