3-(4-nitrophenyl)cyclopentan-1-one

• ChemBase ID: 810745
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C1(=O)CC(CC1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C1CCC(C1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H11NO3/c13-11-6-3-9(7-11)8-1-4-10(5-2-8)12(14)15/h1-2,4-5,9H,3,6-7H2
• InChIKey: BWOPYCCKDQEKNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)cyclopentan-1-one
• IUPAC Traditional name: 3-(4-nitrophenyl)cyclopentan-1-one
• Synonyms: 3-(4-NITROPHENYL)CYCLOPENTANONE

Database IDs

• CAS Number: 1060803-22-6

CALCULATED PROPERTIES

• Acid pKa: 19.743734
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4044328
• LogD (pH = 7.4): 2.4044328
• Log P: 2.4044328
• Molar Refractivity: 54.6105 cm^3
• Polarizability: 20.758268 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%