3-(2-nitrophenoxy)piperidine hydrochloride

• ChemBase ID: 47311
• Molecular Formular: C11H15ClN2O3
• Molecular Mass: 258.7014
• Monoisotopic Mass: 258.07712003
• SMILES: [N+](=O)(c1c(OC2CNCCC2)cccc1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccccc1OC1CCCNC1.Cl
• InChI: InChI=1S/C11H14N2O3.ClH/c14-13(15)10-5-1-2-6-11(10)16-9-4-3-7-12-8-9;/h1-2,5-6,9,12H,3-4,7-8H2;1H
• InChIKey: ADMYQRYGNQWHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-nitrophenoxy)piperidine hydrochloride
• IUPAC Traditional name: 3-(2-nitrophenoxy)piperidine hydrochloride
• Synonyms: 2-Nitrophenyl 3-piperidinyl ether hydrochloride

Database IDs

• MDL Number: MFCD09909465
• PubChem SID: 162052074
• PubChem CID: 56831162

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2912189
• LogD (pH = 7.4): -0.084113814
• Log P: 1.8567199
• Molar Refractivity: 59.7815 cm^3
• Polarizability: 22.889656 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false