3-[(4-nitrophenyl)methoxy]pyrrolidine

• ChemBase ID: 21027
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: [N+](=O)(c1ccc(COC2CCNC2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)COC1CNCC1
• InChI: InChI=1S/C11H14N2O3/c14-13(15)10-3-1-9(2-4-10)8-16-11-5-6-12-7-11/h1-4,11-12H,5-8H2
• InChIKey: MZXUTWOZVOZHLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-nitrophenyl)methoxy]pyrrolidine
• IUPAC Traditional name: 3-[(4-nitrophenyl)methoxy]pyrrolidine
• Synonyms: 3-[(4-Nitrobenzyl)oxy]pyrrolidine

Database IDs

• MDL Number: MFCD08688445
• PubChem SID: 160984334
• PubChem CID: 45075474

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8613524
• LogD (pH = 7.4): -1.4800133
• Log P: 1.3728052
• Molar Refractivity: 60.2408 cm^3
• Polarizability: 22.896652 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false