2-chloro-5-methyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 803987
• Molecular Formular: C6H5ClN2
• Molecular Mass: 140.5703
• Monoisotopic Mass: 140.01412585
• SMILES: [nH]1c(c(cc1C)C#N)Cl
• Canonical SMILES: N#Cc1cc([nH]c1Cl)C
• InChI: InChI=1S/C6H5ClN2/c1-4-2-5(3-8)6(7)9-4/h2,9H,1H3
• InChIKey: NQYODVUDXPJVMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-chloro-5-methyl-1H-pyrrole-3-carbonitrile
• Synonyms: 2-CHLORO-5-METHYL-1H-PYRROLE-3-CARBONITRILE

Database IDs

• CAS Number: 178050-19-6

CALCULATED PROPERTIES

• Acid pKa: 12.841084
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4278427
• LogD (pH = 7.4): 1.4278414
• Log P: 1.4278427
• Molar Refractivity: 36.494 cm^3
• Polarizability: 13.555402 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%