4-(4-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzonitrile

• ChemBase ID: 5155
• Molecular Formular: C16H10N2O2
• Molecular Mass: 262.2628
• Monoisotopic Mass: 262.07422757
• SMILES: N#Cc1ccc(cc1)N1C(=O)c2cccc(c2C1=O)C
• Canonical SMILES: N#Cc1ccc(cc1)N1C(=O)c2c(C1=O)c(C)ccc2
• InChI: InChI=1S/C16H10N2O2/c1-10-3-2-4-13-14(10)16(20)18(15(13)19)12-7-5-11(9-17)6-8-12/h2-8H,1H3
• InChIKey: MVYDBJXCIFMINH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzonitrile
• IUPAC Traditional name: 4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile
• Synonyms: 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile

Database IDs

• PubChem SID: 160968585; 99443982
• PubChem CID: 25113145

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.944575
• LogD (pH = 7.4): 2.944575
• Log P: 2.944575
• Molar Refractivity: 74.7519 cm^3
• Polarizability: 27.684061 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.88
• LOG S: -3.99
• Solubility (Water): 2.69e-02 g/l

DETAILS

DrugBank - DB07511

Drug information: experimental