3-(5-tert-butyl-2-methylfuran-3-yl)-3-oxopropanenitrile

• ChemBase ID: 86344
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: o1c(c(cc1C(C)(C)C)C(=O)CC#N)C
• Canonical SMILES: N#CCC(=O)c1cc(oc1C)C(C)(C)C
• InChI: InChI=1S/C12H15NO2/c1-8-9(10(14)5-6-13)7-11(15-8)12(2,3)4/h7H,5H2,1-4H3
• InChIKey: VUIYXXHOSBPMTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-tert-butyl-2-methylfuran-3-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(5-tert-butyl-2-methylfuran-3-yl)-3-oxopropanenitrile
• Synonyms: 3-[5-(tert-butyl)-2-methyl-3-furyl]-3-oxopropanenitrile

Database IDs

• CAS Number: 175276-65-0
• MDL Number: MFCD00275551
• PubChem SID: 162073460
• PubChem CID: 2742182

CALCULATED PROPERTIES

• Acid pKa: 12.36103
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.285935
• LogD (pH = 7.4): 2.2859302
• Log P: 2.285935
• Molar Refractivity: 57.9907 cm^3
• Polarizability: 21.679161 Å^3
• Polar Surface Area: 54.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true