2-(2-chloroethyl)-7,8-dimethoxy-1,2-dihydrophthalazin-1-one

• ChemBase ID: 123569
• Molecular Formular: C12H13ClN2O3
• Molecular Mass: 268.69622
• Monoisotopic Mass: 268.06146997
• SMILES: c12c(=O)n(ncc2ccc(c1OC)OC)CCCl
• Canonical SMILES: ClCCn1ncc2c(c1=O)c(OC)c(cc2)OC
• InChI: InChI=1S/C12H13ClN2O3/c1-17-9-4-3-8-7-14-15(6-5-13)12(16)10(8)11(9)18-2/h3-4,7H,5-6H2,1-2H3
• InChIKey: SZWDPNSPONIKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroethyl)-7,8-dimethoxy-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-(2-chloroethyl)-7,8-dimethoxyphthalazin-1-one
• Synonyms: 2-(2-chloroethyl)-7,8-dimethoxyphthalazin-1(2H)-one

Database IDs

• PubChem SID: 162217922
• PubChem CID: 45494880

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5627123
• LogD (pH = 7.4): 1.5627123
• Log P: 1.5627123
• Molar Refractivity: 69.3439 cm^3
• Polarizability: 25.622318 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true