3-(2-chloroethyl)-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 120440
• Molecular Formular: C12H12ClNO
• Molecular Mass: 221.68278
• Monoisotopic Mass: 221.06074169
• SMILES: [nH]1c(=O)c(cc2c1cc(cc2)C)CCCl
• Canonical SMILES: ClCCc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C12H12ClNO/c1-8-2-3-9-7-10(4-5-13)12(15)14-11(9)6-8/h2-3,6-7H,4-5H2,1H3,(H,14,15)
• InChIKey: FZGDNCQOGMDOHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroethyl)-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-(2-chloroethyl)-7-methyl-1H-quinolin-2-one
• Synonyms: 3-(2-chloroethyl)-7-methylquinolin-2(1H)-one

Database IDs

• PubChem SID: 162214793
• PubChem CID: 818191

CALCULATED PROPERTIES

• Acid pKa: 13.697407
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.868596
• LogD (pH = 7.4): 2.8685958
• Log P: 2.868596
• Molar Refractivity: 64.2582 cm^3
• Polarizability: 23.413296 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true