(E)-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N'-hydroxypropimidamide

• ChemBase ID: 72177
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC/C(=N\O)/N
• Canonical SMILES: O/N=C(\CCN1C(=O)c2c(C1=O)cccc2)/N
• InChI: InChI=1S/C11H11N3O3/c12-9(13-17)5-6-14-10(15)7-3-1-2-4-8(7)11(14)16/h1-4,17H,5-6H2,(H2,12,13)
• InChIKey: UDGDNUMCCIOCKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N'-hydroxypropimidamide
• IUPAC Traditional name: (E)-3-(1,3-dioxoisoindol-2-yl)-N'-hydroxypropimidamide
• Synonyms: (1E)-3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N'-hydroxypropanimidamide

Database IDs

• PubChem SID: 162104048
• PubChem CID: 71299965

CALCULATED PROPERTIES

• Acid pKa: 10.975384
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.474033
• LogD (pH = 7.4): -0.1158517
• Log P: -0.10820101
• Molar Refractivity: 60.7615 cm^3
• Polarizability: 22.29331 Å^3
• Polar Surface Area: 95.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT