1-[(2-aminophenyl)methyl]-1H-pyrrole-2-carbonitrile

• ChemBase ID: 78217
• Molecular Formular: C12H11N3
• Molecular Mass: 197.23584
• Monoisotopic Mass: 197.09529737
• SMILES: n1(cccc1C#N)Cc1c(cccc1)N
• Canonical SMILES: N#Cc1cccn1Cc1ccccc1N
• InChI: InChI=1S/C12H11N3/c13-8-11-5-3-7-15(11)9-10-4-1-2-6-12(10)14/h1-7H,9,14H2
• InChIKey: ZTMGGRNZVCPMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminophenyl)methyl]-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-[(2-aminophenyl)methyl]pyrrole-2-carbonitrile
• Synonyms: 1-(2-Aminobenzyl)-2-cyano-1H-pyrrole; 2-[(2-Cyano-1H-pyrrol-1-yl)methyl]aniline; 1-(2-Aminobenzyl)-1H-pyrrole-2-carbonitrile

Database IDs

• CAS Number: 23208-04-0
• MDL Number: MFCD03848697
• PubChem SID: 162043021
• PubChem CID: 1485662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9381745
• LogD (pH = 7.4): 1.9483196
• Log P: 1.9484504
• Molar Refractivity: 60.6256 cm^3
• Polarizability: 22.37252 Å^3
• Polar Surface Area: 54.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-69°C

Safety Information

• Storage Warning: Harmful