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

• ChemBase ID: 806457
• Molecular Formular: C7H9N3
• Molecular Mass: 135.16646
• Monoisotopic Mass: 135.0796473
• SMILES: n1(c(c(cc1)C#N)N)CC
• Canonical SMILES: N#Cc1ccn(c1N)CC
• InChI: InChI=1S/C7H9N3/c1-2-10-4-3-6(5-8)7(10)9/h3-4H,2,9H2,1H3
• InChIKey: NEYSTZRNRFKHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 412341-22-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7500572
• LogD (pH = 7.4): 0.750075
• Log P: 0.7500752
• Molar Refractivity: 40.1374 cm^3
• Polarizability: 14.6103325 Å^3
• Polar Surface Area: 54.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%