1-butyl-3-chloro-3-methyl-1,2,3,4-tetrahydroquinoline-2,4-dione

• ChemBase ID: 83606
• Molecular Formular: C14H16ClNO2
• Molecular Mass: 265.73534
• Monoisotopic Mass: 265.08695644
• SMILES: N1(C(=O)C(C(=O)c2ccccc12)(Cl)C)CCCC
• Canonical SMILES: CCCCN1c2ccccc2C(=O)C(C1=O)(C)Cl
• InChI: InChI=1S/C14H16ClNO2/c1-3-4-9-16-11-8-6-5-7-10(11)12(17)14(2,15)13(16)18/h5-8H,3-4,9H2,1-2H3
• InChIKey: RNLSUJNFHAQNSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-chloro-3-methyl-1,2,3,4-tetrahydroquinoline-2,4-dione
• IUPAC Traditional name: 1-butyl-3-chloro-3-methylquinoline-2,4-dione
• Synonyms: 1-butyl-3-chloro-3-methyl-1,2,3,4-tetrahydroquinoline-2,4-dione

Database IDs

• MDL Number: MFCD00101104
• PubChem SID: 162070723
• PubChem CID: 2780595

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1443422
• LogD (pH = 7.4): 3.1443422
• Log P: 3.1443422
• Molar Refractivity: 71.1162 cm^3
• Polarizability: 27.418468 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true