4-chloro-6-methyl-8-nitroquinoline-3-carbonitrile

• ChemBase ID: 800947
• Molecular Formular: C11H6ClN3O2
• Molecular Mass: 247.63724
• Monoisotopic Mass: 247.01485413
• SMILES: c1c(c2c(cc1C)c(c(cn2)C#N)Cl)[N+](=O)[O-]
• Canonical SMILES: N#Cc1cnc2c(c1Cl)cc(cc2[N+](=O)[O-])C
• InChI: InChI=1S/C11H6ClN3O2/c1-6-2-8-10(12)7(4-13)5-14-11(8)9(3-6)15(16)17/h2-3,5H,1H3
• InChIKey: VSXQDYBLVGSOOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-8-nitroquinoline-3-carbonitrile
• IUPAC Traditional name: 4-chloro-6-methyl-8-nitroquinoline-3-carbonitrile
• Synonyms: 4-Chloro-6-methyl-8-nitro-quinoline-3-carbonitrile

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.044447
• LogD (pH = 7.4): 3.044447
• Log P: 3.044447
• Molar Refractivity: 61.8674 cm^3
• Polarizability: 24.327269 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%