3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanimidamide

• ChemBase ID: 802843
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: C(=N)(CCN1C(=O)c2ccccc2C1=O)N
• Canonical SMILES: NC(=N)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C11H11N3O2/c12-9(13)5-6-14-10(15)7-3-1-2-4-8(7)11(14)16/h1-4H,5-6H2,(H3,12,13)
• InChIKey: MUPATHFJDQGWLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanimidamide
• IUPAC Traditional name: 3-(1,3-dioxoisoindol-2-yl)propanimidamide
• Synonyms: 3-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)PROPANIMIDAMIDE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.520468
• LogD (pH = 7.4): -2.519672
• Log P: -0.10501929
• Molar Refractivity: 69.4118 cm^3
• Polarizability: 21.5556 Å^3
• Polar Surface Area: 87.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%