2-(6-methoxy-4-oxo-1,4-dihydroquinolin-1-yl)acetonitrile

• ChemBase ID: 123991
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: c12c(n(ccc1=O)CC#N)ccc(c2)OC
• Canonical SMILES: N#CCn1ccc(=O)c2c1ccc(c2)OC
• InChI: InChI=1S/C12H10N2O2/c1-16-9-2-3-11-10(8-9)12(15)4-6-14(11)7-5-13/h2-4,6,8H,7H2,1H3
• InChIKey: XNUPSSRZISQXGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxy-4-oxo-1,4-dihydroquinolin-1-yl)acetonitrile
• IUPAC Traditional name: 2-(6-methoxy-4-oxoquinolin-1-yl)acetonitrile
• Synonyms: 2-(6-methoxy-4-oxoquinolin-1(4H)-yl)acetonitrile

Database IDs

• PubChem SID: 162218344
• PubChem CID: 43839872

CALCULATED PROPERTIES

• Acid pKa: 16.509943
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1641233
• LogD (pH = 7.4): 1.1641233
• Log P: 1.1641233
• Molar Refractivity: 60.7806 cm^3
• Polarizability: 22.120453 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true