6-(2-oxo-1,3-oxazolidin-3-yl)pyridine-3-carbonitrile

• ChemBase ID: 275297
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: N1(C(=O)OCC1)c1ncc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCOC1=O
• InChI: InChI=1S/C9H7N3O2/c10-5-7-1-2-8(11-6-7)12-3-4-14-9(12)13/h1-2,6H,3-4H2
• InChIKey: KHHJLHKXGDQCAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-oxo-1,3-oxazolidin-3-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(2-oxo-1,3-oxazolidin-3-yl)pyridine-3-carbonitrile
• Synonyms: 6-(2-oxo-1,3-oxazolidin-3-yl)pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD18917317
• PubChem SID: 164331207
• PubChem CID: 54593621

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7556697
• LogD (pH = 7.4): 0.7556697
• Log P: 0.7556697
• Molar Refractivity: 47.5697 cm^3
• Polarizability: 18.01102 Å^3
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): -0.726

Product Information

• Purity: 95%