6-acetyl-5-methyl-2,3-dihydro-1H-pyrrolizine-7-carbonitrile

• ChemBase ID: 271096
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1(c(c(n2c1CCC2)C)C(=O)C)C#N
• Canonical SMILES: N#Cc1c2CCCn2c(c1C(=O)C)C
• InChI: InChI=1S/C11H12N2O/c1-7-11(8(2)14)9(6-12)10-4-3-5-13(7)10/h3-5H2,1-2H3
• InChIKey: POBLVNNSDVHAHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-5-methyl-2,3-dihydro-1H-pyrrolizine-7-carbonitrile
• IUPAC Traditional name: 2-acetyl-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
• Synonyms: 6-acetyl-5-methyl-2,3-dihydro-1H-pyrrolizine-7-carbonitrile

Database IDs

• MDL Number: MFCD17977070
• PubChem SID: 164327006
• PubChem CID: 50986292

CALCULATED PROPERTIES

• Acid pKa: 15.509544
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1386619
• LogD (pH = 7.4): 1.1386619
• Log P: 1.1386619
• Molar Refractivity: 54.9297 cm^3
• Polarizability: 20.013334 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.378

Product Information

• Purity: 95%