1-amino-1H-pyrrole-2-carbonitrile hydrochloride

• ChemBase ID: 289594
• Molecular Formular: C5H6ClN3
• Molecular Mass: 143.57424
• Monoisotopic Mass: 143.02502489
• SMILES: N#Cc1cccn1N.Cl
• Canonical SMILES: N#Cc1cccn1N.Cl
• InChI: InChI=1S/C5H5N3.ClH/c6-4-5-2-1-3-8(5)7;/h1-3H,7H2;1H
• InChIKey: OQTSWPFWLRHRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-1H-pyrrole-2-carbonitrile hydrochloride
• IUPAC Traditional name: 1-aminopyrrole-2-carbonitrile hydrochloride
• Synonyms: 1-Amino-1H-pyrrole-2-carbonitrile hydrochloride

Database IDs

• CAS Number: 937046-97-4
• PubChem SID: 180675125
• PubChem CID: 50990937

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.13647774
• LogD (pH = 7.4): -0.1363731
• Log P: -0.13637178
• Molar Refractivity: 32.3107 cm^3
• Polarizability: 11.002184 Å^3
• Polar Surface Area: 54.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%