cyano(pyridin-3-yl)methyl acetate

• ChemBase ID: 60294
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1cncc(c1)C(OC(=O)C)C#N
• Canonical SMILES: N#CC(c1cccnc1)OC(=O)C
• InChI: InChI=1S/C9H8N2O2/c1-7(12)13-9(5-10)8-3-2-4-11-6-8/h2-4,6,9H,1H3
• InChIKey: JMDAZKUSHBEHOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyano(pyridin-3-yl)methyl acetate
• IUPAC Traditional name: cyano(pyridin-3-yl)methyl acetate
• Synonyms: Cyano(pyridin-3-yl)methyl acetate

Database IDs

• MDL Number: MFCD19103336
• PubChem SID: 162026035
• PubChem CID: 53216207

CALCULATED PROPERTIES

• Acid pKa: 9.724624
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.13030621
• LogD (pH = 7.4): 0.17280313
• Log P: 0.1772375
• Molar Refractivity: 44.6777 cm^3
• Polarizability: 17.426678 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false