methyl 4-chloro-2-methylquinoline-6-carboxylate

• ChemBase ID: 123056
• Molecular Formular: C12H10ClNO2
• Molecular Mass: 235.6663
• Monoisotopic Mass: 235.04000625
• SMILES: c12c(nc(cc2Cl)C)ccc(c1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(Cl)cc(n2)C
• InChI: InChI=1S/C12H10ClNO2/c1-7-5-10(13)9-6-8(12(15)16-2)3-4-11(9)14-7/h3-6H,1-2H3
• InChIKey: UZJZTFRGBNHXSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-2-methylquinoline-6-carboxylate
• IUPAC Traditional name: methyl 4-chloro-2-methylquinoline-6-carboxylate
• Synonyms: methyl 4-chloro-2-methylquinoline-6-carboxylate

Database IDs

• PubChem SID: 162217409
• PubChem CID: 28284467

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8635674
• LogD (pH = 7.4): 2.8697133
• Log P: 2.8697922
• Molar Refractivity: 61.4009 cm^3
• Polarizability: 25.002224 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true