1-(propan-2-yl)-1H-pyrrole-2-carbonitrile

• ChemBase ID: 309650
• Molecular Formular: C8H10N2
• Molecular Mass: 134.1784
• Monoisotopic Mass: 134.08439833
• SMILES: n1(c(C#N)ccc1)C(C)C
• Canonical SMILES: N#Cc1cccn1C(C)C
• InChI: InChI=1S/C8H10N2/c1-7(2)10-5-3-4-8(10)6-9/h3-5,7H,1-2H3
• InChIKey: KNUDXOAAJPLEGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-isopropylpyrrole-2-carbonitrile
• Synonyms: 1-isopropyl-1H-pyrrole-2-carbonitrile

Database IDs

• CAS Number: 101001-62-1
• MDL Number: MFCD18447683

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8262863
• LogD (pH = 7.4): 1.8262863
• Log P: 1.8262863
• Molar Refractivity: 40.48 cm^3
• Polarizability: 15.314132 Å^3
• Polar Surface Area: 28.72 Å^2