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

• ChemBase ID: 47070
• Molecular Formular: C10H12BrClN2O3
• Molecular Mass: 323.57088
• Monoisotopic Mass: 321.97198193
• SMILES: c1([N+](=O)[O-])c(OC2CCNC2)ccc(c1)Br.Cl
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])OC1CNCC1.Cl
• InChI: InChI=1S/C10H11BrN2O3.ClH/c11-7-1-2-10(9(5-7)13(14)15)16-8-3-4-12-6-8;/h1-2,5,8,12H,3-4,6H2;1H
• InChIKey: DCWPCXPXDCAQDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560955
• PubChem SID: 162051833
• PubChem CID: 56830955

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1185851
• LogD (pH = 7.4): -0.548598
• Log P: 2.1081097
• Molar Refractivity: 62.7597 cm^3
• Polarizability: 23.981352 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