2-cyano-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 36805
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: C1CC(CNC(=O)CC#N)OC1
• Canonical SMILES: N#CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C8H12N2O2/c9-4-3-8(11)10-6-7-2-1-5-12-7/h7H,1-3,5-6H2,(H,10,11)
• InChIKey: WQPYFXKRRMIJFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: 2-Cyano-N-(tetrahydro-furan-2-ylmethyl)-acetamide; 2-Cyano-N-(tetrahydrofuran-2-ylmethyl)acetamide

Database IDs

• MDL Number: MFCD00121391
• PubChem SID: 161000112
• PubChem CID: 2806437

CALCULATED PROPERTIES

• Acid pKa: 8.466229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4383113
• LogD (pH = 7.4): -0.47331867
• Log P: -0.43784592
• Molar Refractivity: 42.9407 cm^3
• Polarizability: 16.53796 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): -0.574

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%