1-phenyl-1H-pyrrole-2-carbonitrile

• ChemBase ID: 309584
• Molecular Formular: C11H8N2
• Molecular Mass: 168.19462
• Monoisotopic Mass: 168.06874827
• SMILES: n1(c(C#N)ccc1)c1ccccc1
• Canonical SMILES: N#Cc1cccn1c1ccccc1
• InChI: InChI=1S/C11H8N2/c12-9-11-7-4-8-13(11)10-5-2-1-3-6-10/h1-8H
• InChIKey: GMWXPHUWGALEIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-phenylpyrrole-2-carbonitrile
• Synonyms: 1-phenyl-1H-pyrrole-2-carbonitrile

Database IDs

• CAS Number: 35524-46-0
• MDL Number: MFCD18447669

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7108617
• LogD (pH = 7.4): 2.7108617
• Log P: 2.7108617
• Molar Refractivity: 61.4095 cm^3
• Polarizability: 20.190914 Å^3
• Polar Surface Area: 28.72 Å^2