3-(4-nitrophenyl)piperidine

• ChemBase ID: 287784
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: O=[N+](c1ccc(C2CNCCC2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C11H14N2O2/c14-13(15)11-5-3-9(4-6-11)10-2-1-7-12-8-10/h3-6,10,12H,1-2,7-8H2
• InChIKey: IFEPNLVXIOKMEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)piperidine
• IUPAC Traditional name: 3-(4-nitrophenyl)piperidine
• Synonyms: 3-(4-Nitrophenyl)piperidine

Database IDs

• CAS Number: 19733-55-2
• PubChem SID: 180673315
• PubChem CID: 17845800

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1158757
• LogD (pH = 7.4): -0.32342464
• Log P: 2.0962486
• Molar Refractivity: 57.7225 cm^3
• Polarizability: 22.111757 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%