6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 291445
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: O=c1[nH]c2c(cc(C)cc2C)cc1
• Canonical SMILES: Cc1cc(C)c2c(c1)ccc(=O)[nH]2
• InChI: InChI=1S/C11H11NO/c1-7-5-8(2)11-9(6-7)3-4-10(13)12-11/h3-6H,1-2H3,(H,12,13)
• InChIKey: XZUCGWFQXJFKRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6,8-dimethyl-1H-quinolin-2-one
• Synonyms: 6,8-Dimethylquinolin-2(1H)-one

Database IDs

• CAS Number: 54904-39-1
• MDL Number: MFCD15143578
• PubChem SID: 180676976
• PubChem CID: 21540196

CALCULATED PROPERTIES

• Acid pKa: 14.4738035
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.623985
• LogD (pH = 7.4): 2.623985
• Log P: 2.623985
• Molar Refractivity: 55.3616 cm^3
• Polarizability: 19.682474 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%