4-methyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 237637
• Molecular Formular: C6H6N2
• Molecular Mass: 106.12524
• Monoisotopic Mass: 106.0530982
• SMILES: c1(c(c[nH]c1)C)C#N
• Canonical SMILES: Cc1c[nH]cc1C#N
• InChI: InChI=1S/C6H6N2/c1-5-3-8-4-6(5)2-7/h3-4,8H,1H3
• InChIKey: XFDDOTKUCLKYAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 4-methyl-1H-pyrrole-3-carbonitrile
• Synonyms: 4-methyl-1H-pyrrole-3-carbonitrile

Database IDs

• MDL Number: MFCD00967072
• PubChem SID: 164293547
• PubChem CID: 3797915

CALCULATED PROPERTIES

• Acid pKa: 16.515766
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4226475
• LogD (pH = 7.4): 1.4226475
• Log P: 1.4226475
• Molar Refractivity: 31.5796 cm^3
• Polarizability: 11.630597 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.34

Product Information

• Purity: 95%