3-(2,5-dimethylfuran-3-yl)-3-oxopropanenitrile

• ChemBase ID: 86340
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: o1c(c(cc1C)C(=O)CC#N)C
• Canonical SMILES: Cc1oc(cc1C(=O)CC#N)C
• InChI: InChI=1S/C9H9NO2/c1-6-5-8(7(2)12-6)9(11)3-4-10/h5H,3H2,1-2H3
• InChIKey: BTGHXCBKXUBEIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethylfuran-3-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(2,5-dimethylfuran-3-yl)-3-oxopropanenitrile
• Synonyms: 3-(2,5-Dimethylfur-3-yl)-3-oxopropanenitrile

Database IDs

• CAS Number: 175276-62-7
• MDL Number: MFCD00275552
• PubChem SID: 162073456
• PubChem CID: 2798508

CALCULATED PROPERTIES

• Acid pKa: 12.382342
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0204388
• LogD (pH = 7.4): 1.0204343
• Log P: 1.0204388
• Molar Refractivity: 44.597 cm^3
• Polarizability: 16.180777 Å^3
• Polar Surface Area: 54.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-122°C

Safety Information

• Storage Warning: Harmful