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

• ChemBase ID: 801065
• Molecular Formular: C12H11N3
• Molecular Mass: 197.23584
• Monoisotopic Mass: 197.09529737
• SMILES: n1(c(c(cc1)C#N)N)Cc1ccccc1
• Canonical SMILES: N#Cc1ccn(c1N)Cc1ccccc1
• InChI: InChI=1S/C12H11N3/c13-8-11-6-7-15(12(11)14)9-10-4-2-1-3-5-10/h1-7H,9,14H2
• InChIKey: ZUAGKLCYHYSPSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-benzyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-1-benzylpyrrole-3-carbonitrile
• Synonyms: 2-Amino-1-benzyl-1H-pyrrole-3-carbonitrile

Database IDs

• CAS Number: 753478-33-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1177254
• LogD (pH = 7.4): 2.1177402
• Log P: 2.1177404
• Molar Refractivity: 60.0014 cm^3
• Polarizability: 22.371155 Å^3
• Polar Surface Area: 54.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%