4-(2-methoxy-5-nitrophenoxy)piperidine

• ChemBase ID: 20994
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: [N+](=O)(c1cc(OC2CCNCC2)c(cc1)OC)[O-]
• Canonical SMILES: COc1ccc(cc1OC1CCNCC1)[N+](=O)[O-]
• InChI: InChI=1S/C12H16N2O4/c1-17-11-3-2-9(14(15)16)8-12(11)18-10-4-6-13-7-5-10/h2-3,8,10,13H,4-7H2,1H3
• InChIKey: VQVKXYNFXMSOGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxy-5-nitrophenoxy)piperidine
• IUPAC Traditional name: 4-(2-methoxy-5-nitrophenoxy)piperidine
• Synonyms: 4-(2-Methoxy-5-nitrophenoxy)piperidine

Database IDs

• MDL Number: MFCD08688063
• PubChem SID: 160984301
• PubChem CID: 26191773

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.965753
• LogD (pH = 7.4): -1.1214333
• Log P: 1.2416457
• Molar Refractivity: 66.4655 cm^3
• Polarizability: 25.430347 Å^3
• Polar Surface Area: 76.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false