1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one hydrochloride

• ChemBase ID: 55205
• Molecular Formular: C12H15ClN2O4
• Molecular Mass: 286.7115
• Monoisotopic Mass: 286.07203465
• SMILES: c1(c(ccc(c1)[N+](=O)[O-])OC)CN1CCCC1=O.Cl
• Canonical SMILES: COc1ccc(cc1CN1CCCC1=O)[N+](=O)[O-].Cl
• InChI: InChI=1S/C12H14N2O4.ClH/c1-18-11-5-4-10(14(16)17)7-9(11)8-13-6-2-3-12(13)15;/h4-5,7H,2-3,6,8H2,1H3;1H
• InChIKey: GXZNHTAKRNTDOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one hydrochloride
• Synonyms: 1-(2-Methoxy-5-nitrobenzyl)pyrrolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD13461784
• PubChem SID: 162059968
• PubChem CID: 56773501

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1508527
• LogD (pH = 7.4): 1.1508528
• Log P: 1.1508528
• Molar Refractivity: 65.5551 cm^3
• Polarizability: 24.458675 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false