9-oxo-9H-fluorene-4-carboxamide

• ChemBase ID: 74071
• Molecular Formular: C14H9NO2
• Molecular Mass: 223.22676
• Monoisotopic Mass: 223.06332853
• SMILES: O=C1c2c(c(ccc2)C(=O)N)c2c1cccc2
• Canonical SMILES: NC(=O)c1cccc2c1c1ccccc1C2=O
• InChI: InChI=1S/C14H9NO2/c15-14(17)11-7-3-6-10-12(11)8-4-1-2-5-9(8)13(10)16/h1-7H,(H2,15,17)
• InChIKey: PRROCNFTWSJBTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxo-9H-fluorene-4-carboxamide
• IUPAC Traditional name: 9-oxofluorene-4-carboxamide
• Synonyms: 4-Carbamoyl-9H-fluoren-9-one; 9-Oxo-9H-fluorene-4-carboxamide

Database IDs

• CAS Number: 42135-38-6
• MDL Number: MFCD00019081
• PubChem SID: 162038990
• PubChem CID: 297677

CALCULATED PROPERTIES

• Acid pKa: 14.574894
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9572186
• LogD (pH = 7.4): 1.9572188
• Log P: 1.9572186
• Molar Refractivity: 64.7901 cm^3
• Polarizability: 25.457914 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231-233°C

Safety Information

• Storage Warning: Irritant