6-(1H-pyrrol-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 40151
• Molecular Formular: C10H7N3
• Molecular Mass: 169.18268
• Monoisotopic Mass: 169.06399724
• SMILES: c1c(ncc(c1)C#N)n1cccc1
• Canonical SMILES: N#Cc1ccc(nc1)n1cccc1
• InChI: InChI=1S/C10H7N3/c11-7-9-3-4-10(12-8-9)13-5-1-2-6-13/h1-6,8H
• InChIKey: PVUOMMSCUREDCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-pyrrol-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(pyrrol-1-yl)pyridine-3-carbonitrile
• Synonyms: 6-(1H-Pyrrol-1-yl)nicotinonitrile

Database IDs

• CAS Number: 218157-81-4
• MDL Number: MFCD00828638
• PubChem SID: 162044914
• PubChem CID: 2797793

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7634917
• LogD (pH = 7.4): 1.7634999
• Log P: 1.7635
• Molar Refractivity: 59.6886 cm^3
• Polarizability: 18.572083 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103 °C; 101-103°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%