2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N'-(2-methylpropanoyl)acetohydrazide

• ChemBase ID: 71611
• Molecular Formular: C14H15N3O4
• Molecular Mass: 289.2866
• Monoisotopic Mass: 289.10625598
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)NNC(=O)C(C)C
• Canonical SMILES: CC(C(=O)NNC(=O)CN1C(=O)c2c(C1=O)cccc2)C
• InChI: InChI=1S/C14H15N3O4/c1-8(2)12(19)16-15-11(18)7-17-13(20)9-5-3-4-6-10(9)14(17)21/h3-6,8H,7H2,1-2H3,(H,15,18)(H,16,19)
• InChIKey: KENVIWSADGIMDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N'-(2-methylpropanoyl)acetohydrazide
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)-N'-(2-methylpropanoyl)acetohydrazide
• Synonyms: N'-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-2-methylpropanohydrazide

Database IDs

• PubChem SID: 162103722
• PubChem CID: 34078876

CALCULATED PROPERTIES

• Acid pKa: 9.644378
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24218497
• LogD (pH = 7.4): 0.24002734
• Log P: 0.24221255
• Molar Refractivity: 74.1856 cm^3
• Polarizability: 27.70664 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT