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

• ChemBase ID: 46714
• Molecular Formular: C12H17ClN2O3
• Molecular Mass: 272.72798
• Monoisotopic Mass: 272.09277009
• SMILES: [N+](=O)(c1c(cc(OCC2CNCC2)cc1)C)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C)OCC1CNCC1.Cl
• InChI: InChI=1S/C12H16N2O3.ClH/c1-9-6-11(2-3-12(9)14(15)16)17-8-10-4-5-13-7-10;/h2-3,6,10,13H,4-5,7-8H2,1H3;1H
• InChIKey: SMSHXKZUXPGVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560601
• PubChem SID: 162051477
• PubChem CID: 56830430

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.269246
• LogD (pH = 7.4): -1.1106361
• Log P: 1.9703271
• Molar Refractivity: 65.1617 cm^3
• Polarizability: 24.64832 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