3-(1H-pyrrol-1-yl)benzonitrile

• ChemBase ID: 78775
• Molecular Formular: C11H8N2
• Molecular Mass: 168.19462
• Monoisotopic Mass: 168.06874827
• SMILES: n1(c2cccc(c2)C#N)cccc1
• Canonical SMILES: N#Cc1cccc(c1)n1cccc1
• InChI: InChI=1S/C11H8N2/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13/h1-8H
• InChIKey: XXKIAELSMMDZRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrrol-1-yl)benzonitrile
• IUPAC Traditional name: 3-(pyrrol-1-yl)benzonitrile
• Synonyms: 3-(1H-pyrrol-1-yl)benzonitrile

Database IDs

• CAS Number: 175134-98-2
• MDL Number: MFCD00052877
• PubChem SID: 162043538
• PubChem CID: 2774256

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3768
• LogD (pH = 7.4): 2.3768
• Log P: 2.3768
• Molar Refractivity: 61.532 cm^3
• Polarizability: 20.188704 Å^3
• Polar Surface Area: 28.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%