N-(quinolin-3-yl)acetamide

• ChemBase ID: 109752
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: CC(=O)Nc1cnc2ccccc2c1
• Canonical SMILES: CC(=O)Nc1cnc2c(c1)cccc2
• InChI: InChI=1S/C11H10N2O/c1-8(14)13-10-6-9-4-2-3-5-11(9)12-7-10/h2-7H,1H3,(H,13,14)
• InChIKey: VAECZJVLTOQMGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(quinolin-3-yl)acetamide
• IUPAC Traditional name: 3-acetylaminoquinoline
• Synonyms: 3-ACETAMINOQUINOLINE

Database IDs

• CAS Number: 5417-50-5
• PubChem SID: 162096344
• PubChem CID: 79448

CALCULATED PROPERTIES

• Acid pKa: 12.978832
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.363038
• LogD (pH = 7.4): 1.3685391
• Log P: 1.3686109
• Molar Refractivity: 54.8423 cm^3
• Polarizability: 21.847548 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212440

MP Biomedicals Rare Chemical collection