1H-pyrrole-3-carboxamide

• ChemBase ID: 292369
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: NC(=O)c1c[nH]cc1
• Canonical SMILES: NC(=O)c1c[nH]cc1
• InChI: InChI=1S/C5H6N2O/c6-5(8)4-1-2-7-3-4/h1-3,7H,(H2,6,8)
• InChIKey: AKWIAIDKXNKXDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 71580-36-4
• PubChem SID: 180677900
• PubChem CID: 19067979

CALCULATED PROPERTIES

• Acid pKa: 13.730375
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.09623004
• LogD (pH = 7.4): -0.09622992
• Log P: -0.09622978
• Molar Refractivity: 29.8952 cm^3
• Polarizability: 10.895122 Å^3
• Polar Surface Area: 58.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%