4-methyl-2-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)pentanoic acid

• ChemBase ID: 228348
• Molecular Formular: C14H14N2O6
• Molecular Mass: 306.27076
• Monoisotopic Mass: 306.08518618
• SMILES: N1(C(=O)c2c(C1=O)cccc2[N+](=O)[O-])C(C(=O)O)CC(C)C
• Canonical SMILES: CC(CC(N1C(=O)c2c(C1=O)cccc2[N+](=O)[O-])C(=O)O)C
• InChI: InChI=1S/C14H14N2O6/c1-7(2)6-10(14(19)20)15-12(17)8-4-3-5-9(16(21)22)11(8)13(15)18/h3-5,7,10H,6H2,1-2H3,(H,19,20)
• InChIKey: AGYCESFEZUQKOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)pentanoic acid
• IUPAC Traditional name: 4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoic acid
• Synonyms: 4-Methyl-2-(4-nitro-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-pentanoic acid

Database IDs

• CAS Number: 18635-95-5
• MDL Number: MFCD00603468
• PubChem SID: 164284258
• PubChem CID: 2770879

CALCULATED PROPERTIES

• Acid pKa: 2.7210176
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5507546
• LogD (pH = 7.4): -1.3417975
• Log P: 2.157941
• Molar Refractivity: 75.7883 cm^3
• Polarizability: 27.773584 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.772

Product Information

• Purity: 95%