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

• ChemBase ID: 82752
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: N#CCC(=O)c1c(occ1)C
• Canonical SMILES: Cc1occc1C(=O)CC#N
• InChI: InChI=1S/C8H7NO2/c1-6-7(3-5-11-6)8(10)2-4-9/h3,5H,2H2,1H3
• InChIKey: GHZZELMXQVEVPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 158386-97-1
• MDL Number: MFCD00068045
• PubChem SID: 162069871
• PubChem CID: 736755

CALCULATED PROPERTIES

• Acid pKa: 8.039371
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.81962615
• LogD (pH = 7.4): 0.73127323
• Log P: 0.8208775
• Molar Refractivity: 39.4473 cm^3
• Polarizability: 14.425215 Å^3
• Polar Surface Area: 54.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%