5-methyl-1H-pyrrole-2-carbonitrile

• ChemBase ID: 292684
• Molecular Formular: C6H6N2
• Molecular Mass: 106.12524
• Monoisotopic Mass: 106.0530982
• SMILES: Cc1ccc([nH]1)C#N
• Canonical SMILES: Cc1ccc([nH]1)C#N
• InChI: InChI=1S/C6H6N2/c1-5-2-3-6(4-7)8-5/h2-3,8H,1H3
• InChIKey: LHTWORABVYVKEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 5-methyl-1H-pyrrole-2-carbonitrile
• Synonyms: 5-Methyl-1H-pyrrole-2-carbonitrile

Database IDs

• CAS Number: 26173-92-2
• MDL Number: MFCD12923808
• PubChem SID: 180678215
• PubChem CID: 570605

CALCULATED PROPERTIES

• Acid pKa: 14.222527
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0287886
• LogD (pH = 7.4): 1.0287884
• Log P: 1.0287886
• Molar Refractivity: 31.5656 cm^3
• Polarizability: 11.631149 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%