1,2,5-trimethyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 309550
• Molecular Formular: C8H10N2
• Molecular Mass: 134.1784
• Monoisotopic Mass: 134.08439833
• SMILES: n1(c(c(cc1C)C#N)C)C
• Canonical SMILES: N#Cc1cc(n(c1C)C)C
• InChI: InChI=1S/C8H10N2/c1-6-4-8(5-9)7(2)10(6)3/h4H,1-3H3
• InChIKey: AKQHYJBBIMGELE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5-trimethyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 1,2,5-trimethylpyrrole-3-carbonitrile
• Synonyms: 1,2,5-trimethyl-1H-pyrrole-3-carbonitrile

Database IDs

• CAS Number: 70319-61-8
• MDL Number: MFCD11110196

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5320249
• LogD (pH = 7.4): 1.5320249
• Log P: 1.5320249
• Molar Refractivity: 41.7345 cm^3
• Polarizability: 15.155613 Å^3
• Polar Surface Area: 28.72 Å^2