2-oxo-1H,2H,5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carbonitrile

• ChemBase ID: 281335
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1(c(=O)[nH]c2c(c1)CCCCC2)C#N
• Canonical SMILES: N#Cc1cc2CCCCCc2[nH]c1=O
• InChI: InChI=1S/C11H12N2O/c12-7-9-6-8-4-2-1-3-5-10(8)13-11(9)14/h6H,1-5H2,(H,13,14)
• InChIKey: YKAQESWMJUYARM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1H,2H,5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-oxo-1H,5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carbonitrile
• Synonyms: 2-oxo-1H,2H,5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD02241727
• PubChem SID: 180666866
• PubChem CID: 7784472

CALCULATED PROPERTIES

• Acid pKa: 7.8997006
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2205589
• LogD (pH = 7.4): 1.1180817
• Log P: 1.2220883
• Molar Refractivity: 55.1238 cm^3
• Polarizability: 20.102669 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 1.447

Product Information

• Purity: 95%