1H-pyrrole-2-carboxamide

• ChemBase ID: 75627
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: [nH]1c(ccc1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc[nH]1
• InChI: InChI=1S/C5H6N2O/c6-5(8)4-2-1-3-7-4/h1-3,7H,(H2,6,8)
• InChIKey: RLOQBKJCOAXOLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 1H-pyrrole-2-carboxamide
• Synonyms: 1H-Pyrrole-2-carboxamide

Database IDs

• CAS Number: 4551-72-8
• MDL Number: MFCD00273121
• PubChem SID: 162040545
• PubChem CID: 573553

CALCULATED PROPERTIES

• Acid pKa: 13.830639
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.17622867
• LogD (pH = 7.4): -0.17622879
• Log P: -0.17622866
• Molar Refractivity: 29.7727 cm^3
• Polarizability: 10.895702 Å^3
• Polar Surface Area: 58.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant