2-(bromomethyl)-6-nitroquinoline

• ChemBase ID: 804776
• Molecular Formular: C10H7BrN2O2
• Molecular Mass: 267.07878
• Monoisotopic Mass: 265.96908947
• SMILES: c1cc2c(cc1[N+](=O)[O-])ccc(n2)CBr
• Canonical SMILES: BrCc1ccc2c(n1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H7BrN2O2/c11-6-8-2-1-7-5-9(13(14)15)3-4-10(7)12-8/h1-5H,6H2
• InChIKey: FXVPQFWEVKYLME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-6-nitroquinoline
• IUPAC Traditional name: 2-(bromomethyl)-6-nitroquinoline
• Synonyms: 2-(BROMOMETHYL)-6-NITROQUINOLINE

Database IDs

• CAS Number: 90767-09-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9246192
• LogD (pH = 7.4): 2.925088
• Log P: 2.925094
• Molar Refractivity: 58.628 cm^3
• Polarizability: 23.337744 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%