indolizine-2-carbonitrile

• ChemBase ID: 275345
• Molecular Formular: C9H6N2
• Molecular Mass: 142.15734
• Monoisotopic Mass: 142.0530982
• SMILES: n12c(cc(c1)C#N)cccc2
• Canonical SMILES: N#Cc1cc2n(c1)cccc2
• InChI: InChI=1S/C9H6N2/c10-6-8-5-9-3-1-2-4-11(9)7-8/h1-5,7H
• InChIKey: LOQCUYOSKCAMJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: indolizine-2-carbonitrile
• IUPAC Traditional name: indolizine-2-carbonitrile
• Synonyms: indolizine-2-carbonitrile

Database IDs

• MDL Number: MFCD09879893
• PubChem SID: 164331255
• PubChem CID: 53436697

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.465856
• LogD (pH = 7.4): 1.465856
• Log P: 1.465856
• Molar Refractivity: 43.8623 cm^3
• Polarizability: 16.71205 Å^3
• Polar Surface Area: 28.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 2.152

Product Information

• Purity: 95%