1-(3-methoxy-4-nitrosophenyl)piperidine

• ChemBase ID: 87437
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N(=O)c1ccc(cc1OC)N1CCCCC1
• Canonical SMILES: COc1cc(ccc1N=O)N1CCCCC1
• InChI: InChI=1S/C12H16N2O2/c1-16-12-9-10(5-6-11(12)13-15)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3
• InChIKey: LBRAOYXCERFEHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxy-4-nitrosophenyl)piperidine
• IUPAC Traditional name: 1-(3-methoxy-4-nitrosophenyl)piperidine
• Synonyms: 2-Nitroso-5-(piperidin-1-yl)anisole; 1-(3-Methoxy-4-nitrosophenyl)piperidine

Database IDs

• PubChem SID: 162104511
• PubChem CID: 44119293

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8512726
• LogD (pH = 7.4): 2.8516872
• Log P: 2.8516927
• Molar Refractivity: 64.6652 cm^3
• Polarizability: 23.475004 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Toxic