5-cyano-1H-pyrrole-3-carboxamide

• ChemBase ID: 244998
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: c1(cc([nH]c1)C#N)C(=O)N
• Canonical SMILES: N#Cc1[nH]cc(c1)C(=O)N
• InChI: InChI=1S/C6H5N3O/c7-2-5-1-4(3-9-5)6(8)10/h1,3,9H,(H2,8,10)
• InChIKey: DBVKHMOMATWFSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164300908
• PubChem CID: 71757635

CALCULATED PROPERTIES

• Acid pKa: 9.943688
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.32014754
• LogD (pH = 7.4): -0.32132617
• Log P: -0.32013246
• Molar Refractivity: 35.4943 cm^3
• Polarizability: 12.7577095 Å^3
• Polar Surface Area: 82.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): -0.579

Product Information

• Purity: 95%