phenyl N-(2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbamate

• ChemBase ID: 254210
• Molecular Formular: C16H12N2O4
• Molecular Mass: 296.27748
• Monoisotopic Mass: 296.07970687
• SMILES: N1(C(=O)c2c(C1=O)ccc(NC(=O)Oc1ccccc1)c2)C
• Canonical SMILES: O=C(Oc1ccccc1)Nc1ccc2c(c1)C(=O)N(C2=O)C
• InChI: InChI=1S/C16H12N2O4/c1-18-14(19)12-8-7-10(9-13(12)15(18)20)17-16(21)22-11-5-3-2-4-6-11/h2-9H,1H3,(H,17,21)
• InChIKey: HNQCDEGGCXUUHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-(2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbamate
• IUPAC Traditional name: phenyl N-(2-methyl-1,3-dioxoisoindol-5-yl)carbamate
• Synonyms: phenyl 2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-ylcarbamate

Database IDs

• MDL Number: MFCD09802109
• PubChem SID: 164310120
• PubChem CID: 17525398

CALCULATED PROPERTIES

• Acid pKa: 12.448394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.432059
• LogD (pH = 7.4): 2.4320555
• Log P: 2.432059
• Molar Refractivity: 80.4757 cm^3
• Polarizability: 29.317034 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.024

Product Information

• Purity: 95%