1-(4-chloro-2-nitrophenyl)pyrrolidine

• ChemBase ID: 89982
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: N1(c2c(cc(cc2)Cl)[N+](=O)[O-])CCCC1
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])N1CCCC1
• InChI: InChI=1S/C10H11ClN2O2/c11-8-3-4-9(10(7-8)13(14)15)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2
• InChIKey: QATZMIJXHKOELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-nitrophenyl)pyrrolidine
• IUPAC Traditional name: 1-(4-chloro-2-nitrophenyl)pyrrolidine
• Synonyms: 1-(4-Chloro-2-nitrophenyl)pyrrolidine

Database IDs

• MDL Number: MFCD00545946
• PubChem SID: 162076837
• PubChem CID: 285321

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0311086
• LogD (pH = 7.4): 3.031116
• Log P: 3.031116
• Molar Refractivity: 60.1571 cm^3
• Polarizability: 21.883684 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true