methyl 4-chloro-6-nitroquinoline-2-carboxylate

• ChemBase ID: 86200
• Molecular Formular: C11H7ClN2O4
• Molecular Mass: 266.63728
• Monoisotopic Mass: 266.00943439
• SMILES: [N+](=O)(c1ccc2nc(cc(c2c1)Cl)C(=O)OC)[O-]
• Canonical SMILES: COC(=O)c1cc(Cl)c2c(n1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C11H7ClN2O4/c1-18-11(15)10-5-8(12)7-4-6(14(16)17)2-3-9(7)13-10/h2-5H,1H3
• InChIKey: MLNZGLXWSKPMPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 259196-22-0
• MDL Number: MFCD00278541
• PubChem SID: 162073316
• PubChem CID: 2797945

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.864255
• LogD (pH = 7.4): 2.8642566
• Log P: 2.8642566
• Molar Refractivity: 63.7621 cm^3
• Polarizability: 25.190723 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH