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

• ChemBase ID: 46290
• Molecular Formular: C11H14BrClN2O3
• Molecular Mass: 337.59746
• Monoisotopic Mass: 335.987632
• SMILES: [N+](=O)(c1cc(ccc1OCC1CNCC1)Br)[O-].Cl
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])OCC1CNCC1.Cl
• InChI: InChI=1S/C11H13BrN2O3.ClH/c12-9-1-2-11(10(5-9)14(15)16)17-7-8-3-4-13-6-8;/h1-2,5,8,13H,3-4,6-7H2;1H
• InChIKey: ZMOXERYIWCHIMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560177
• PubChem SID: 162051053
• PubChem CID: 56829817

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0139147
• LogD (pH = 7.4): -0.85530466
• Log P: 2.2256584
• Molar Refractivity: 67.7433 cm^3
• Polarizability: 25.788845 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