3-(4-methyl-2-nitrophenoxymethyl)pyrrolidine hydrochloride

• ChemBase ID: 46702
• Molecular Formular: C12H17ClN2O3
• Molecular Mass: 272.72798
• Monoisotopic Mass: 272.09277009
• SMILES: [N+](=O)(c1c(OCC2CNCC2)ccc(c1)C)[O-].Cl
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])OCC1CNCC1.Cl
• InChI: InChI=1S/C12H16N2O3.ClH/c1-9-2-3-12(11(6-9)14(15)16)17-8-10-4-5-13-7-10;/h2-3,6,10,13H,4-5,7-8H2,1H3;1H
• InChIKey: LAEVPHRSEXCDLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-2-nitrophenoxymethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(4-methyl-2-nitrophenoxymethyl)pyrrolidine hydrochloride
• Synonyms: 3-[(4-Methyl-2-nitrophenoxy)methyl]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560589
• PubChem SID: 162051465
• PubChem CID: 56830410

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.269246
• LogD (pH = 7.4): -1.1106359
• Log P: 1.9703271
• Molar Refractivity: 65.1617 cm^3
• Polarizability: 24.649403 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