1-(4-methylphenyl)-1H-pyrrole-2-carbonitrile

• ChemBase ID: 86130
• Molecular Formular: C12H10N2
• Molecular Mass: 182.2212
• Monoisotopic Mass: 182.08439833
• SMILES: n1(c2ccc(cc2)C)c(ccc1)C#N
• Canonical SMILES: N#Cc1cccn1c1ccc(cc1)C
• InChI: InChI=1S/C12H10N2/c1-10-4-6-11(7-5-10)14-8-2-3-12(14)9-13/h2-8H,1H3
• InChIKey: ASFPSMFKRRQDIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-(4-methylphenyl)pyrrole-2-carbonitrile
• Synonyms: 1-(4-methylphenyl)-1H-pyrrole-2-carbonitrile

Database IDs

• MDL Number: MFCD00179480
• PubChem SID: 162073246
• PubChem CID: 2797715

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6082
• LogD (pH = 7.4): 2.6082
• Log P: 2.6082
• Molar Refractivity: 66.4507 cm^3
• Polarizability: 21.95456 Å^3
• Polar Surface Area: 28.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true