5,7-dimethoxy-4-oxo-1,4-dihydroquinoline-3-carbonitrile

• ChemBase ID: 271574
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: c12c([nH]cc(c1=O)C#N)cc(cc2OC)OC
• Canonical SMILES: COc1cc(OC)cc2c1c(=O)c(c[nH]2)C#N
• InChI: InChI=1S/C12H10N2O3/c1-16-8-3-9-11(10(4-8)17-2)12(15)7(5-13)6-14-9/h3-4,6H,1-2H3,(H,14,15)
• InChIKey: VULJFGGTQMATOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethoxy-4-oxo-1,4-dihydroquinoline-3-carbonitrile
• IUPAC Traditional name: 5,7-dimethoxy-4-oxo-1H-quinoline-3-carbonitrile
• Synonyms: 5,7-dimethoxy-4-oxo-1,4-dihydroquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD09951496
• PubChem SID: 164327484
• PubChem CID: 10775792

CALCULATED PROPERTIES

• Acid pKa: 6.8393116
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4279947
• LogD (pH = 7.4): 0.8525716
• Log P: 1.4464461
• Molar Refractivity: 62.9987 cm^3
• Polarizability: 22.828054 Å^3
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.043

Product Information

• Purity: 95%