4-cyano-1-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 235559
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: c1(n(cc(c1)C#N)C)C(=O)O
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)O)C
• InChI: InChI=1S/C7H6N2O2/c1-9-4-5(3-8)2-6(9)7(10)11/h2,4H,1H3,(H,10,11)
• InChIKey: LLTHJWLVXXYIQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-1-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-cyano-1-methylpyrrole-2-carboxylic acid
• Synonyms: 4-cyano-1-methyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD20660169
• PubChem SID: 164291469
• PubChem CID: 71692389

CALCULATED PROPERTIES

• Acid pKa: 3.3772383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3988374
• LogD (pH = 7.4): -2.698071
• Log P: 0.71048623
• Molar Refractivity: 38.5688 cm^3
• Polarizability: 14.029966 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.716

Product Information

• Purity: 95%