2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethylfuran-3-carbonitrile

• ChemBase ID: 122628
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: c1(n2c(cc(c2C)C=O)C)c(c(c(o1)C)C)C#N
• Canonical SMILES: O=Cc1cc(n(c1C)c1oc(c(c1C#N)C)C)C
• InChI: InChI=1S/C14H14N2O2/c1-8-5-12(7-17)10(3)16(8)14-13(6-15)9(2)11(4)18-14/h5,7H,1-4H3
• InChIKey: FPCJBOFNZMKRGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethylfuran-3-carbonitrile
• IUPAC Traditional name: 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5-dimethylfuran-3-carbonitrile
• Synonyms: 2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethylfuran-3-carbonitrile

Database IDs

• PubChem SID: 162216981
• PubChem CID: 4770386

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6899
• LogD (pH = 7.4): 1.6899
• Log P: 1.6899
• Molar Refractivity: 80.373 cm^3
• Polarizability: 25.30938 Å^3
• Polar Surface Area: 58.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true