4-methyl-1-(4-nitrophenyl)piperidine

• ChemBase ID: 57461
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1(ccc(cc1)N1CCC(C)CC1)[N+](=O)[O-]
• Canonical SMILES: CC1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H16N2O2/c1-10-6-8-13(9-7-10)11-2-4-12(5-3-11)14(15)16/h2-5,10H,6-9H2,1H3
• InChIKey: QUDBEBFQYDWSTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-(4-nitrophenyl)piperidine
• IUPAC Traditional name: 4-methyl-1-(4-nitrophenyl)piperidine
• Synonyms: 4-Methyl-1-(4-nitrophenyl)piperidine

Database IDs

• CAS Number: 78019-77-9
• MDL Number: MFCD00023663
• PubChem SID: 162062224
• PubChem CID: 292553

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1586354
• LogD (pH = 7.4): 3.1586587
• Log P: 3.158659
• Molar Refractivity: 64.5019 cm^3
• Polarizability: 23.645994 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false