3-(2-nitrophenoxy)pyrrolidine hydrochloride

• ChemBase ID: 47315
• Molecular Formular: C10H13ClN2O3
• Molecular Mass: 244.67482
• Monoisotopic Mass: 244.06146997
• SMILES: [N+](=O)(c1c(OC2CCNC2)cccc1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccccc1OC1CNCC1.Cl
• InChI: InChI=1S/C10H12N2O3.ClH/c13-12(14)9-3-1-2-4-10(9)15-8-5-6-11-7-8;/h1-4,8,11H,5-7H2;1H
• InChIKey: WWGSGDMXNWCTSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-nitrophenoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-nitrophenoxy)pyrrolidine hydrochloride
• Synonyms: 3-(2-Nitrophenoxy)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13561182
• PubChem SID: 162052078
• PubChem CID: 53409239

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8875003
• LogD (pH = 7.4): -1.3208277
• Log P: 1.3393571
• Molar Refractivity: 55.1369 cm^3
• Polarizability: 21.05639 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