3-cyano-N-(furan-2-ylmethyl)benzamide

• ChemBase ID: 256985
• Molecular Formular: C13H10N2O2
• Molecular Mass: 226.2307
• Monoisotopic Mass: 226.07422757
• SMILES: C(=O)(NCc1occc1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)NCc1ccco1
• InChI: InChI=1S/C13H10N2O2/c14-8-10-3-1-4-11(7-10)13(16)15-9-12-5-2-6-17-12/h1-7H,9H2,(H,15,16)
• InChIKey: GUSNUBZVXMNRLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-N-(furan-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-cyano-N-(furan-2-ylmethyl)benzamide
• Synonyms: 3-cyano-N-(2-furylmethyl)benzamide

Database IDs

• MDL Number: MFCD08495254
• PubChem SID: 164312895
• PubChem CID: 9314250

CALCULATED PROPERTIES

• Acid pKa: 14.20287
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6883781
• LogD (pH = 7.4): 1.6883781
• Log P: 1.6883781
• Molar Refractivity: 62.7582 cm^3
• Polarizability: 23.296587 Å^3
• Polar Surface Area: 66.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 1.906

Product Information

• Purity: 95%