6-methyl-1-(2-methylpropyl)-2-oxo-1,2-dihydroquinoline-3-carbaldehyde

• ChemBase ID: 121706
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: n1(c(=O)c(cc2c1ccc(c2)C)C=O)CC(C)C
• Canonical SMILES: O=Cc1cc2cc(C)ccc2n(c1=O)CC(C)C
• InChI: InChI=1S/C15H17NO2/c1-10(2)8-16-14-5-4-11(3)6-12(14)7-13(9-17)15(16)18/h4-7,9-10H,8H2,1-3H3
• InChIKey: BQPQJZHXWMLMKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-(2-methylpropyl)-2-oxo-1,2-dihydroquinoline-3-carbaldehyde
• IUPAC Traditional name: 6-methyl-1-(2-methylpropyl)-2-oxoquinoline-3-carbaldehyde
• Synonyms: 1-isobutyl-6-methyl-2-oxo-1,2-dihydroquinoline-3-carbaldehyde

Database IDs

• PubChem SID: 162216059
• PubChem CID: 4914632

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.64756
• LogD (pH = 7.4): 2.64756
• Log P: 2.64756
• Molar Refractivity: 72.3294 cm^3
• Polarizability: 27.191732 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds