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

• ChemBase ID: 285429
• Molecular Formular: C6H4N2O2
• Molecular Mass: 136.10816
• Monoisotopic Mass: 136.02727738
• SMILES: c1([nH]cc(c1)C#N)C(=O)O
• Canonical SMILES: N#Cc1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C6H4N2O2/c7-2-4-1-5(6(9)10)8-3-4/h1,3,8H,(H,9,10)
• InChIKey: SAEZQFNKTQKVSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80242-24-6
• MDL Number: MFCD09991904
• PubChem SID: 180670960
• PubChem CID: 11804811

CALCULATED PROPERTIES

• Acid pKa: 3.5900185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4181745
• LogD (pH = 7.4): -2.8596754
• Log P: 0.48681015
• Molar Refractivity: 33.6721 cm^3
• Polarizability: 12.286067 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 0.602

Product Information

• Purity: 95%