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

• ChemBase ID: 63835
• Molecular Formular: C5H5N3
• Molecular Mass: 107.1133
• Monoisotopic Mass: 107.04834718
• SMILES: n1(cccc1C#N)N
• Canonical SMILES: N#Cc1cccn1N
• InChI: InChI=1S/C5H5N3/c6-4-5-2-1-3-8(5)7/h1-3H,7H2
• InChIKey: UEMNUBZZTWYSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 159326-66-6
• MDL Number: MFCD09025773
• PubChem SID: 162029574
• PubChem CID: 9989230

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%