2-(2-chloropyridin-4-yl)-4-methyl-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 4516
• Molecular Formular: C14H9ClN2O2
• Molecular Mass: 272.68646
• Monoisotopic Mass: 272.03525522
• SMILES: c1(C)c2c(C(=O)N(c3cc(Cl)ncc3)C2=O)ccc1
• Canonical SMILES: Clc1nccc(c1)N1C(=O)c2c(C1=O)c(C)ccc2
• InChI: InChI=1S/C14H9ClN2O2/c1-8-3-2-4-10-12(8)14(19)17(13(10)18)9-5-6-16-11(15)7-9/h2-7H,1H3
• InChIKey: YDJMWNHJNJVVMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloropyridin-4-yl)-4-methyl-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(2-chloropyridin-4-yl)-4-methylisoindole-1,3-dione
• Synonyms: 2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione

Database IDs

• PubChem SID: 99443331; 160967948
• PubChem CID: 25134265

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6950276
• LogD (pH = 7.4): 2.6950283
• Log P: 2.6950283
• Molar Refractivity: 72.7395 cm^3
• Polarizability: 26.920937 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.92
• LOG S: -2.57
• Solubility (Water): 7.37e-01 g/l

DETAILS

DrugBank - DB06860

Drug information: experimental