1,2-dihydroquinolin-2-one

• ChemBase ID: 4294
• Molecular Formular: C9H7NO
• Molecular Mass: 145.15798
• Monoisotopic Mass: 145.05276385
• SMILES: O=c1[nH]c2ccccc2cc1
• Canonical SMILES: O=c1ccc2c([nH]1)cccc2
• InChI: InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)
• InChIKey: LISFMEBWQUVKPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 2-oxoquinoline
• Synonyms: 1,2-dihydroquinolin-2-one; 2-OXOQUINOLINE

Database IDs

• MDL Number: MFCD00006743
• PubChem SID: 160967726; 46507969
• PubChem CID: 6038

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.952455
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5971423
• LogD (pH = 7.4): 1.5971422
• Log P: 1.5971423
• Molar Refractivity: 45.2792 cm^3
• Polarizability: 16.150768 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.51
• LOG S: -1.77
• Solubility (Water): 2.45e+00 g/l

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.812

Product Information

• Purity: 95%

DETAILS

DrugBank - DB04745

Drug information: experimental