1H-pyrrole-3-carbonitrile

• ChemBase ID: 285988
• Molecular Formular: C5H4N2
• Molecular Mass: 92.09866
• Monoisotopic Mass: 92.03744814
• SMILES: c1(C#N)c[nH]cc1
• Canonical SMILES: N#Cc1c[nH]cc1
• InChI: InChI=1S/C5H4N2/c6-3-5-1-2-7-4-5/h1-2,4,7H
• InChIKey: PCYWMDGJYQAMCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 1H-pyrrole-3-carbonitrile
• Synonyms: 1H-pyrrole-3-carbonitrile

Database IDs

• CAS Number: 7126-38-7
• MDL Number: MFCD00967073
• PubChem SID: 180671519
• PubChem CID: 564206

CALCULATED PROPERTIES

• Acid pKa: 15.294179
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9092261
• LogD (pH = 7.4): 0.9092261
• Log P: 0.9092261
• Molar Refractivity: 26.5384 cm^3
• Polarizability: 9.866341 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 0.701

Product Information

• Purity: 95%; 95+%