3-(3-methyl-4-nitrophenoxy)pyrrolidine

• ChemBase ID: 21097
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: [N+](=O)(c1c(cc(OC2CCNC2)cc1)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C)OC1CNCC1
• InChI: InChI=1S/C11H14N2O3/c1-8-6-9(2-3-11(8)13(14)15)16-10-4-5-12-7-10/h2-3,6,10,12H,4-5,7H2,1H3
• InChIKey: PRIBNNSMGXTXTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-4-nitrophenoxy)pyrrolidine
• IUPAC Traditional name: 3-(3-methyl-4-nitrophenoxy)pyrrolidine
• Synonyms: 3-(3-Methyl-4-nitrophenoxy)pyrrolidine

Database IDs

• MDL Number: MFCD08688300
• PubChem SID: 160984404
• PubChem CID: 45075535

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3764029
• LogD (pH = 7.4): -0.86028504
• Log P: 1.8527786
• Molar Refractivity: 60.1781 cm^3
• Polarizability: 22.813543 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