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

• ChemBase ID: 123485
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: n1(c(cc(c1C)C=O)C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)n1c(C)cc(c1C)C=O
• InChI: InChI=1S/C14H12N2O/c1-10-7-13(9-17)11(2)16(10)14-5-3-12(8-15)4-6-14/h3-7,9H,1-2H3
• InChIKey: AZYQCNIOZJETFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217838
• PubChem CID: 818782

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0813
• LogD (pH = 7.4): 2.0813
• Log P: 2.0813
• Molar Refractivity: 78.4154 cm^3
• Polarizability: 25.575167 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true