6-bromo-8-nitro-1,4-dihydroquinolin-4-one

• ChemBase ID: 45106
• Molecular Formular: C9H5BrN2O3
• Molecular Mass: 269.0516
• Monoisotopic Mass: 267.94835403
• SMILES: c1(cc(c2c(c1)c(=O)cc[nH]2)[N+](=O)[O-])Br
• Canonical SMILES: Brc1cc2c(=O)cc[nH]c2c(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H5BrN2O3/c10-5-3-6-8(13)1-2-11-9(6)7(4-5)12(14)15/h1-4H,(H,11,13)
• InChIKey: UBZJYKXBOFHZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-8-nitro-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 6-bromo-8-nitro-1H-quinolin-4-one
• Synonyms: 6-Bromo-8-nitro-4(1H)-quinolinone

Database IDs

• MDL Number: MFCD12922676
• PubChem SID: 162049869
• PubChem CID: 45588288

CALCULATED PROPERTIES

• Acid pKa: 9.487352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6586242
• LogD (pH = 7.4): 2.6553066
• Log P: 2.6586668
• Molar Refractivity: 59.9662 cm^3
• Polarizability: 20.983374 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261 °C; 259-261°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%