4-chloro-2-ethyl-6-nitroquinoline

• ChemBase ID: 247674
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: [N+](=O)(c1cc2c(nc(cc2Cl)CC)cc1)[O-]
• Canonical SMILES: CCc1cc(Cl)c2c(n1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C11H9ClN2O2/c1-2-7-5-10(12)9-6-8(14(15)16)3-4-11(9)13-7/h3-6H,2H2,1H3
• InChIKey: DVALUKKAYGDHNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-ethyl-6-nitroquinoline
• IUPAC Traditional name: 4-chloro-2-ethyl-6-nitroquinoline
• Synonyms: 4-chloro-2-ethyl-6-nitroquinoline

Database IDs

• PubChem SID: 164303584
• PubChem CID: 71758278

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5033119
• LogD (pH = 7.4): 3.5067909
• Log P: 3.5068355
• Molar Refractivity: 61.3272 cm^3
• Polarizability: 24.289482 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.677

Product Information

• Purity: 95%