1-(4-methyl-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 56133
• Molecular Formular: C12H12N2O5
• Molecular Mass: 264.23408
• Monoisotopic Mass: 264.07462149
• SMILES: N1(c2ccc(cc2[N+](=O)[O-])C)C(=O)CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C12H12N2O5/c1-7-2-3-9(10(4-7)14(18)19)13-6-8(12(16)17)5-11(13)15/h2-4,8H,5-6H2,1H3,(H,16,17)
• InChIKey: GIYVNRRHVAOLEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methyl-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(4-Methyl-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12197707
• PubChem SID: 162060896
• PubChem CID: 46779161

CALCULATED PROPERTIES

• Acid pKa: 3.3355055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0150267
• LogD (pH = 7.4): -2.2842524
• Log P: 1.1340828
• Molar Refractivity: 65.384 cm^3
• Polarizability: 24.301668 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false