3-[2,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrrol-3-yl]-3-oxopropanenitrile

• ChemBase ID: 231410
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: c1(c(n(c(c1)C)CC=C)C)C(=O)CC#N
• Canonical SMILES: C=CCn1c(C)cc(c1C)C(=O)CC#N
• InChI: InChI=1S/C12H14N2O/c1-4-7-14-9(2)8-11(10(14)3)12(15)5-6-13/h4,8H,1,5,7H2,2-3H3
• InChIKey: ABRVXHBXMCUTDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrrol-3-yl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[2,5-dimethyl-1-(prop-2-en-1-yl)pyrrol-3-yl]-3-oxopropanenitrile
• Synonyms: 3-(1-Allyl-2,5-dimethyl-1H-pyrrol-3-yl)-3-oxo-propionitrile

Database IDs

• MDL Number: MFCD03968038
• PubChem SID: 164287320
• PubChem CID: 3439476

CALCULATED PROPERTIES

• Acid pKa: 8.7384615
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9147528
• LogD (pH = 7.4): 1.8955443
• Log P: 1.9150033
• Molar Refractivity: 60.9018 cm^3
• Polarizability: 22.265781 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.746

Product Information

• Purity: 95%