6-bromo-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile

• ChemBase ID: 79408
• Molecular Formular: C10H7BrN2O2
• Molecular Mass: 267.07878
• Monoisotopic Mass: 265.96908947
• SMILES: [nH]1c2c(cc(c1=O)C#N)C(=O)C(CC2)Br
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)CCC(C2=O)Br
• InChI: InChI=1S/C10H7BrN2O2/c11-7-1-2-8-6(9(7)14)3-5(4-12)10(15)13-8/h3,7H,1-2H2,(H,13,15)
• InChIKey: VOIOOSTYKDNWQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 6-bromo-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 6-Bromo-3-cyano-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline; 6-Bromo-3-cyano-1,2,5,6,7,8-hexahydroquinoline-2,5-dione; 6-Bromo-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile

Database IDs

• CAS Number: 107955-83-9
• MDL Number: MFCD00829040
• PubChem SID: 162044171
• PubChem CID: 2775061

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 7.0876675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76945484
• LogD (pH = 7.4): 0.38591635
• Log P: 0.7792575
• Molar Refractivity: 58.7427 cm^3
• Polarizability: 21.25708 Å^3
• Polar Surface Area: 69.96 Å^2

PROPERTIES

Safety Information

• Storage Warning: Harmful