2-amino-4,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 252608
• Molecular Formular: C13H13N3
• Molecular Mass: 211.26242
• Monoisotopic Mass: 211.11094743
• SMILES: c1(c(c(c(n1c1ccccc1)C)C)C#N)N
• Canonical SMILES: N#Cc1c(N)n(c(c1C)C)c1ccccc1
• InChI: InChI=1S/C13H13N3/c1-9-10(2)16(13(15)12(9)8-14)11-6-4-3-5-7-11/h3-7H,15H2,1-2H3
• InChIKey: FGDJNHMAJYGPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile
• Synonyms: 2-amino-4,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonitrile

Database IDs

• CAS Number: 54329-29-2
• MDL Number: MFCD08691116
• PubChem SID: 164308518
• PubChem CID: 13012172

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.017983
• LogD (pH = 7.4): 2.018
• Log P: 2.018
• Molar Refractivity: 75.6766 cm^3
• Polarizability: 24.835344 Å^3
• Polar Surface Area: 54.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.184

Product Information

• Purity: 95%