N-(3-cyanophenyl)furan-2-carboxamide

• ChemBase ID: 253601
• Molecular Formular: C12H8N2O2
• Molecular Mass: 212.20412
• Monoisotopic Mass: 212.05857751
• SMILES: C(=O)(c1occc1)Nc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C12H8N2O2/c13-8-9-3-1-4-10(7-9)14-12(15)11-5-2-6-16-11/h1-7H,(H,14,15)
• InChIKey: STNDAQWJZCSIOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyanophenyl)furan-2-carboxamide
• IUPAC Traditional name: N-(3-cyanophenyl)furan-2-carboxamide
• Synonyms: N-(3-cyanophenyl)-2-furamide

Database IDs

• MDL Number: MFCD01961646
• PubChem SID: 164309511
• PubChem CID: 2270952

CALCULATED PROPERTIES

• Acid pKa: 9.536512
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9814355
• LogD (pH = 7.4): 1.9784714
• Log P: 1.9814734
• Molar Refractivity: 59.704 cm^3
• Polarizability: 21.648804 Å^3
• Polar Surface Area: 66.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.857

Product Information

• Purity: 95%