2-methyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 798065
• Molecular Formular: C6H6N2
• Molecular Mass: 106.12524
• Monoisotopic Mass: 106.0530982
• SMILES: [nH]1c(c(cc1)C#N)C
• Canonical SMILES: Cc1c(cc[nH]1)C#N
• InChI: InChI=1S/C6H6N2/c1-5-6(4-7)2-3-8-5/h2-3,8H,1H3
• InChIKey: ZOAISSYFNQZAAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-methyl-1H-pyrrole-3-carbonitrile
• Synonyms: 2-Methyl-1H-pyrrole-3-carbonitrile

Database IDs

• CAS Number: 26187-27-9

CALCULATED PROPERTIES

• Acid pKa: 15.604447
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1087874
• LogD (pH = 7.4): 1.1087874
• Log P: 1.1087874
• Molar Refractivity: 31.6881 cm^3
• Polarizability: 11.630686 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%