3-(2-methoxy-5-nitrophenoxy)pyrrolidine

• ChemBase ID: 21101
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: [N+](=O)(c1cc(OC2CCNC2)c(cc1)OC)[O-]
• Canonical SMILES: COc1ccc(cc1OC1CNCC1)[N+](=O)[O-]
• InChI: InChI=1S/C11H14N2O4/c1-16-10-3-2-8(13(14)15)6-11(10)17-9-4-5-12-7-9/h2-3,6,9,12H,4-5,7H2,1H3
• InChIKey: DGLKVXPUUSOJFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxy-5-nitrophenoxy)pyrrolidine
• IUPAC Traditional name: 3-(2-methoxy-5-nitrophenoxy)pyrrolidine
• Synonyms: 3-(2-Methoxy-5-nitrophenoxy)pyrrolidine

Database IDs

• MDL Number: MFCD08688064
• PubChem SID: 160984408
• PubChem CID: 45075537

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0464587
• LogD (pH = 7.4): -1.5070215
• Log P: 1.1816859
• Molar Refractivity: 61.6001 cm^3
• Polarizability: 23.600376 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