3-(2,5-dimethyl-1-propyl-1H-pyrrol-3-yl)-3-oxopropanenitrile

• ChemBase ID: 233729
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: c1(c(n(c(c1)C)CCC)C)C(=O)CC#N
• Canonical SMILES: CCCn1c(C)cc(c1C)C(=O)CC#N
• InChI: InChI=1S/C12H16N2O/c1-4-7-14-9(2)8-11(10(14)3)12(15)5-6-13/h8H,4-5,7H2,1-3H3
• InChIKey: PCNZGXWCIJSMEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethyl-1-propyl-1H-pyrrol-3-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(2,5-dimethyl-1-propylpyrrol-3-yl)-3-oxopropanenitrile
• Synonyms: 3-(2,5-dimethyl-1-propyl-1H-pyrrol-3-yl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD04621642
• PubChem SID: 164289639
• PubChem CID: 2393881

CALCULATED PROPERTIES

• Acid pKa: 8.7419
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0628352
• LogD (pH = 7.4): 2.0437748
• Log P: 2.063084
• Molar Refractivity: 61.0117 cm^3
• Polarizability: 22.428377 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.03

Product Information

• Purity: 95%