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

• ChemBase ID: 101029
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: [N+](=O)(c1cc(c(N2CCCC2)cc1)OC)[O-]
• Canonical SMILES: COc1cc(ccc1N1CCCC1)[N+](=O)[O-]
• InChI: InChI=1S/C11H14N2O3/c1-16-11-8-9(13(14)15)4-5-10(11)12-6-2-3-7-12/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: ULBJILHSWMGASA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 67828-57-3
• MDL Number: MFCD00096778
• PubChem SID: 162088200
• PubChem CID: 105741

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2693994
• LogD (pH = 7.4): 2.2694001
• Log P: 2.2694001
• Molar Refractivity: 61.8155 cm^3
• Polarizability: 22.513453 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%