3-[3-(2-cyanoethyl)-2-methylindolizin-1-yl]-3-oxopropanenitrile

• ChemBase ID: 229097
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: c12c(c(c(n1cccc2)CCC#N)C)C(=O)CC#N
• Canonical SMILES: N#CCCc1c(C)c(c2n1cccc2)C(=O)CC#N
• InChI: InChI=1S/C15H13N3O/c1-11-12(6-4-8-16)18-10-3-2-5-13(18)15(11)14(19)7-9-17/h2-3,5,10H,4,6-7H2,1H3
• InChIKey: QYUYAWYDOFIVJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-cyanoethyl)-2-methylindolizin-1-yl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[3-(2-cyanoethyl)-2-methylindolizin-1-yl]-3-oxopropanenitrile
• Synonyms: 3-[3-(2-Cyano-ethyl)-2-methyl-indolizin-1-yl]-3-oxo-propionitrile

Database IDs

• MDL Number: MFCD02704581
• PubChem SID: 164285007
• PubChem CID: 2318052

CALCULATED PROPERTIES

• Acid pKa: 8.315813
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5347029
• LogD (pH = 7.4): 1.4856591
• Log P: 1.5353655
• Molar Refractivity: 73.8275 cm^3
• Polarizability: 27.404034 Å^3
• Polar Surface Area: 69.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%