2-(chloromethyl)-6-nitroquinoline

• ChemBase ID: 806522
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: c1cc2c(cc1[N+](=O)[O-])ccc(n2)CCl
• Canonical SMILES: ClCc1ccc2c(n1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H7ClN2O2/c11-6-8-2-1-7-5-9(13(14)15)3-4-10(7)12-8/h1-5H,6H2
• InChIKey: BWRZMNAKJWZHKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6-nitroquinoline
• IUPAC Traditional name: 2-(chloromethyl)-6-nitroquinoline
• Synonyms: 2-CHLORMETHYL-6-NITRO-QUINOLINE

Database IDs

• CAS Number: 76253-77-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7392418
• LogD (pH = 7.4): 2.7395942
• Log P: 2.7395988
• Molar Refractivity: 55.6445 cm^3
• Polarizability: 22.464523 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%