2-amino-1H-pyrrole-3-carbonitrile

• ChemBase ID: 806455
• Molecular Formular: C5H5N3
• Molecular Mass: 107.1133
• Monoisotopic Mass: 107.04834718
• SMILES: [nH]1c(c(cc1)C#N)N
• Canonical SMILES: Nc1c(cc[nH]1)C#N
• InChI: InChI=1S/C5H5N3/c6-3-4-1-2-8-5(4)7/h1-2,8H,7H2
• InChIKey: HGUUICKROVJTES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-1H-pyrrole-3-carbonitrile
• Synonyms: 2-AMINO-1H-PYRROLE-3-CARBONITRILE

Database IDs

• CAS Number: 755753-61-8

CALCULATED PROPERTIES

• Acid pKa: 15.613927
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.16955695
• LogD (pH = 7.4): 0.16959074
• Log P: 0.16959117
• Molar Refractivity: 30.4921 cm^3
• Polarizability: 11.014181 Å^3
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%