5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

• ChemBase ID: 291344
• Molecular Formular: C8H4BrN3
• Molecular Mass: 222.04146
• Monoisotopic Mass: 220.95885914
• SMILES: N#Cc1c[nH]c2ncc(Br)cc12
• Canonical SMILES: Brc1cc2c(c[nH]c2nc1)C#N
• InChI: InChI=1S/C8H4BrN3/c9-6-1-7-5(2-10)3-11-8(7)12-4-6/h1,3-4H,(H,11,12)
• InChIKey: WDUMYOXRHLWOIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• Synonyms: 5-Bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

Database IDs

• CAS Number: 799270-07-8
• MDL Number: MFCD11046239
• PubChem SID: 180676875
• PubChem CID: 28058793

CALCULATED PROPERTIES

• Acid pKa: 12.86383
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8466374
• LogD (pH = 7.4): 1.8466448
• Log P: 1.8466463
• Molar Refractivity: 48.2846 cm^3
• Polarizability: 18.628029 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%