2-chloro-6,8-dinitroquinoline

• ChemBase ID: 812111
• Molecular Formular: C9H4ClN3O4
• Molecular Mass: 253.59876
• Monoisotopic Mass: 252.9890333
• SMILES: c1c(c2c(cc1[N+](=O)[O-])ccc(n2)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1ccc2c(n1)c(cc(c2)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C9H4ClN3O4/c10-8-2-1-5-3-6(12(14)15)4-7(13(16)17)9(5)11-8/h1-4H
• InChIKey: IDYIWUBBGNRYDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6,8-dinitroquinoline
• IUPAC Traditional name: 2-chloro-6,8-dinitroquinoline
• Synonyms: 2-CHLORO-6,8-DINITRO-QUINOLINE

Database IDs

• CAS Number: 296759-28-9

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8350906
• LogD (pH = 7.4): 2.8350906
• Log P: 2.8350906
• Molar Refractivity: 58.4864 cm^3
• Polarizability: 22.739779 Å^3
• Polar Surface Area: 99.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%