6-amino-1-methyl-3-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile

• ChemBase ID: 280346
• Molecular Formular: C9H8N4O
• Molecular Mass: 188.18602
• Monoisotopic Mass: 188.0698109
• SMILES: c12c(C(=O)CN2C)cc(c(n1)N)C#N
• Canonical SMILES: N#Cc1cc2C(=O)CN(c2nc1N)C
• InChI: InChI=1S/C9H8N4O/c1-13-4-7(14)6-2-5(3-10)8(11)12-9(6)13/h2H,4H2,1H3,(H2,11,12)
• InChIKey: QIUASRGNJHXYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-methyl-3-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• IUPAC Traditional name: 6-amino-1-methyl-3-oxo-2H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• Synonyms: 6-amino-1-methyl-3-oxo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

Database IDs

• MDL Number: MFCD09802247
• PubChem SID: 180665877
• PubChem CID: 25324143

CALCULATED PROPERTIES

• Acid pKa: 7.919422
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3370277
• LogD (pH = 7.4): 0.22411472
• Log P: 0.33867908
• Molar Refractivity: 53.2224 cm^3
• Polarizability: 18.42281 Å^3
• Polar Surface Area: 83.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.298

Product Information

• Purity: 95%