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

• ChemBase ID: 47296
• Molecular Formular: C11H15ClN2O3
• Molecular Mass: 258.7014
• Monoisotopic Mass: 258.07712003
• SMILES: [N+](=O)(c1c(OC2CCNC2)ccc(c1)C)[O-].Cl
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])OC1CNCC1.Cl
• InChI: InChI=1S/C11H14N2O3.ClH/c1-8-2-3-11(10(6-8)13(14)15)16-9-4-5-12-7-9;/h2-3,6,9,12H,4-5,7H2,1H3;1H
• InChIKey: XFYNAJJCAATNPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561168
• PubChem SID: 162052059
• PubChem CID: 56831148

CALCULATED PROPERTIES

• Molar Refractivity: 60.1781 cm^3
• Polarizability: 22.814627 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3745482
• LogD (pH = 7.4): -0.81759787
• Log P: 1.8527786

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false