1-[3-nitro-4-(piperidin-1-yl)phenyl]ethan-1-one

• ChemBase ID: 41945
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: c1(ccc(c(c1)[N+](=O)[O-])N1CCCCC1)C(=O)C
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCCCC1)C(=O)C
• InChI: InChI=1S/C13H16N2O3/c1-10(16)11-5-6-12(13(9-11)15(17)18)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3
• InChIKey: JPQPPQDNFZASSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-nitro-4-(piperidin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-nitro-4-(piperidin-1-yl)phenyl]ethanone
• Synonyms: 1-(3-Nitro-4-piperidinophenyl)-1-ethanone

Database IDs

• CAS Number: 30877-80-6
• MDL Number: MFCD00047468
• PubChem SID: 162046708
• PubChem CID: 2764193

CALCULATED PROPERTIES

• Acid pKa: 16.202576
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4292836
• LogD (pH = 7.4): 2.4292874
• Log P: 2.4292874
• Molar Refractivity: 70.3561 cm^3
• Polarizability: 25.563377 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%