3-(3-methylfuran-2-yl)-3-oxopropanenitrile

• ChemBase ID: 270701
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: c1(c(cco1)C)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1occc1C
• InChI: InChI=1S/C8H7NO2/c1-6-3-5-11-8(6)7(10)2-4-9/h3,5H,2H2,1H3
• InChIKey: BQEIMNXPXKBZCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylfuran-2-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(3-methylfuran-2-yl)-3-oxopropanenitrile
• Synonyms: 3-(3-methylfuran-2-yl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD09929195
• PubChem SID: 164326611
• PubChem CID: 11528365

CALCULATED PROPERTIES

• Acid pKa: 7.2938256
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0478193
• LogD (pH = 7.4): 0.6979172
• Log P: 1.0547386
• Molar Refractivity: 39.2163 cm^3
• Polarizability: 14.42526 Å^3
• Polar Surface Area: 54.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 0.394

Product Information

• Purity: 95%