1-[2-(4-nitrophenoxy)ethyl]pyrrolidine

• ChemBase ID: 75675
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: N1(CCCC1)CCOc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)OCCN1CCCC1
• InChI: InChI=1S/C12H16N2O3/c15-14(16)11-3-5-12(6-4-11)17-10-9-13-7-1-2-8-13/h3-6H,1-2,7-10H2
• InChIKey: RZIYRKYHMDDHCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-nitrophenoxy)ethyl]pyrrolidine
• IUPAC Traditional name: 1-[2-(4-nitrophenoxy)ethyl]pyrrolidine
• Synonyms: 4-(2-Pyrrolidin-1-ylethoxy)nitrobenzene; 1-[2-(4-Nitrophenoxy)ethyl]pyrrolidine

Database IDs

• CAS Number: 265654-77-1
• MDL Number: MFCD01308390
• PubChem SID: 162040593
• PubChem CID: 419858

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8322536
• LogD (pH = 7.4): 0.8784641
• Log P: 2.1800008
• Molar Refractivity: 65.406 cm^3
• Polarizability: 24.721346 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant