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

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Isoindolones

Organic compounds

Organoheterocyclic compounds

Isoindoles and derivatives

Isoindolines

Calculated Property

kind Value Source
logP 1.92 ALOGPS
logS -2.6 ALOGPS
Water Solubility 7.37e-01 g/l ALOGPS
logP 2.7 ChemAxon
IUPAC Name 2-(2-chloropyridin-4-yl)-4-methyl-2,3-dihydro-1H-isoindole-1,3-dione ChemAxon
Traditional IUPAC Name 2-(2-chloropyridin-4-yl)-4-methylisoindole-1,3-dione ChemAxon
Molecular Weight 272.686 ChemAxon
Monoisotopic Weight 272.035255249 ChemAxon
SMILES CC1=C2C(=O)N(C(=O)C2=CC=C1)C1=CC=NC(Cl)=C1 ChemAxon
Molecular Formula C14H9ClN2O2 ChemAxon
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 ChemAxon
InChIKey InChIKey=YDJMWNHJNJVVMM-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 50.27 ChemAxon
Refractivity 72.74 ChemAxon
Polarizability 26.76 ChemAxon
Rotatable Bond Count 1 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 0 ChemAxon
pKa (strongest basic) -0.24 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Thymidylate synthase : in Lactobacillus casei