3,8-dibromo-6-nitroquinoline

• ChemBase ID: 294940
• Molecular Formular: C9H4Br2N2O2
• Molecular Mass: 331.94826
• Monoisotopic Mass: 329.86395138
• SMILES: O=[N+](c1cc(Br)c2ncc(Br)cc2c1)[O-]
• Canonical SMILES: Brc1cnc2c(c1)cc(cc2Br)[N+](=O)[O-]
• InChI: InChI=1S/C9H4Br2N2O2/c10-6-1-5-2-7(13(14)15)3-8(11)9(5)12-4-6/h1-4H
• InChIKey: IPAXEFNOGMMLJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,8-dibromo-6-nitroquinoline
• IUPAC Traditional name: 3,8-dibromo-6-nitroquinoline
• Synonyms: 3,8-Dibromo-6-nitroquinoline

Database IDs

• CAS Number: 696611-46-8
• PubChem SID: 180680471
• PubChem CID: 21923125

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.608387
• LogD (pH = 7.4): 3.6083899
• Log P: 3.6083899
• Molar Refractivity: 61.5454 cm^3
• Polarizability: 24.662516 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%