5-cyano-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 242145
• Molecular Formular: C6H4N2O2
• Molecular Mass: 136.10816
• Monoisotopic Mass: 136.02727738
• SMILES: c1([nH]c(C#N)cc1)C(=O)O
• Canonical SMILES: N#Cc1ccc([nH]1)C(=O)O
• InChI: InChI=1S/C6H4N2O2/c7-3-4-1-2-5(8-4)6(9)10/h1-2,8H,(H,9,10)
• InChIKey: RCODEPXKMGSYIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 5-cyano-1H-pyrrole-2-carboxylic acid
• Synonyms: 5-cyano-1H-pyrrole-2-carboxylic acid; 5-Cyano-1H-Pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 854044-30-7
• MDL Number: MFCD12923500
• PubChem SID: 164298055
• PubChem CID: 55302753

CALCULATED PROPERTIES

• Acid pKa: 3.5886364
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.499487
• LogD (pH = 7.4): -2.939615
• Log P: 0.40681127
• Molar Refractivity: 33.5496 cm^3
• Polarizability: 12.28741 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.602

Product Information

• Purity: 95%; 98%