5-cyano-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 248081
• Molecular Formular: C6H4N2O2
• Molecular Mass: 136.10816
• Monoisotopic Mass: 136.02727738
• SMILES: c1(cc([nH]c1)C#N)C(=O)O
• Canonical SMILES: N#Cc1[nH]cc(c1)C(=O)O
• InChI: InChI=1S/C6H4N2O2/c7-2-5-1-4(3-8-5)6(9)10/h1,3,8H,(H,9,10)
• InChIKey: UMRGIABRVCLTBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 5-cyano-1H-pyrrole-3-carboxylic acid
• Synonyms: 5-cyano-1H-pyrrole-3-carboxylic acid

Database IDs

• PubChem SID: 164303991
• PubChem CID: 23323470

CALCULATED PROPERTIES

• Acid pKa: 3.5470343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4596021
• LogD (pH = 7.4): -2.8739636
• Log P: 0.48681015
• Molar Refractivity: 33.6721 cm^3
• Polarizability: 12.286937 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.602

Product Information

• Purity: 95%