3-(1-formyl-2-methylindolizin-3-yl)propanenitrile

• ChemBase ID: 228938
• Molecular Formular: C13H12N2O
• Molecular Mass: 212.24718
• Monoisotopic Mass: 212.09496301
• SMILES: n12c(c(c(c1CCC#N)C)C=O)cccc2
• Canonical SMILES: N#CCCc1c(C)c(c2n1cccc2)C=O
• InChI: InChI=1S/C13H12N2O/c1-10-11(9-16)13-5-2-3-8-15(13)12(10)6-4-7-14/h2-3,5,8-9H,4,6H2,1H3
• InChIKey: DKTHVRWRUQESHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-formyl-2-methylindolizin-3-yl)propanenitrile
• IUPAC Traditional name: 3-(1-formyl-2-methylindolizin-3-yl)propanenitrile
• Synonyms: 3-(1-Formyl-2-methyl-indolizin-3-yl)-propionitrile

Database IDs

• MDL Number: MFCD03952814
• PubChem SID: 164284848
• PubChem CID: 2060444

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.740043
• LogD (pH = 7.4): 1.740043
• Log P: 1.740043
• Molar Refractivity: 64.6853 cm^3
• Polarizability: 23.884613 Å^3
• Polar Surface Area: 45.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%