3-(nitromethyl)cyclopentan-1-one

• ChemBase ID: 291958
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: [O-][N+](=O)CC1CCC(=O)C1
• Canonical SMILES: [O-][N+](=O)CC1CCC(=O)C1
• InChI: InChI=1S/C6H9NO3/c8-6-2-1-5(3-6)4-7(9)10/h5H,1-4H2
• InChIKey: OXUCMXDWKATUHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(nitromethyl)cyclopentan-1-one
• IUPAC Traditional name: 3-(nitromethyl)cyclopentan-1-one
• Synonyms: 3-(Nitromethyl)cyclopentanone

Database IDs

• CAS Number: 81266-47-9
• MDL Number: MFCD11847689
• PubChem SID: 180677489
• PubChem CID: 11958046

CALCULATED PROPERTIES

• Acid pKa: 8.961227
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.51918155
• LogD (pH = 7.4): 0.5075784
• Log P: 0.5193315
• Molar Refractivity: 33.3688 cm^3
• Polarizability: 13.1389475 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%