3-(3-nitrophenoxymethyl)pyrrolidine hydrochloride

• ChemBase ID: 46706
• Molecular Formular: C11H15ClN2O3
• Molecular Mass: 258.7014
• Monoisotopic Mass: 258.07712003
• SMILES: [N+](=O)(c1cc(OCC2CNCC2)ccc1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)OCC1CNCC1.Cl
• InChI: InChI=1S/C11H14N2O3.ClH/c14-13(15)10-2-1-3-11(6-10)16-8-9-4-5-12-7-9;/h1-3,6,9,12H,4-5,7-8H2;1H
• InChIKey: NBAGCWZNRKCWKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560593
• PubChem SID: 162051469
• PubChem CID: 56830418

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7826674
• LogD (pH = 7.4): -1.6240574
• Log P: 1.4569057
• Molar Refractivity: 60.1205 cm^3
• Polarizability: 22.887106 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