2-(adamantan-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 58421
• Molecular Formular: C18H19NO2
• Molecular Mass: 281.34896
• Monoisotopic Mass: 281.14157885
• SMILES: c12c(cccc1)C(=O)N(C2=O)C12CC3CC(C1)CC(C3)C2
• Canonical SMILES: O=C1N(C(=O)c2c1cccc2)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H19NO2/c20-16-14-3-1-2-4-15(14)17(21)19(16)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2
• InChIKey: NNPFLBWYAZEFOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(adamantan-1-yl)isoindole-1,3-dione
• Synonyms: 2-(1-Adamantyl)-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD01936819
• PubChem SID: 162063184
• PubChem CID: 477698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0085056
• LogD (pH = 7.4): 3.0085056
• Log P: 3.0085056
• Molar Refractivity: 79.8283 cm^3
• Polarizability: 30.356468 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false