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

• ChemBase ID: 121705
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: n1(c(=O)c(cc2c1cccc2)C=O)CC(C)C
• Canonical SMILES: O=Cc1cc2ccccc2n(c1=O)CC(C)C
• InChI: InChI=1S/C14H15NO2/c1-10(2)8-15-13-6-4-3-5-11(13)7-12(9-16)14(15)17/h3-7,9-10H,8H2,1-2H3
• InChIKey: YNUXUYBQJKXQHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216058
• PubChem CID: 4914629

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1341383
• LogD (pH = 7.4): 2.1341383
• Log P: 2.1341383
• Molar Refractivity: 67.2882 cm^3
• Polarizability: 25.427172 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