1-formyl-2-methylindolizine-3-carbonitrile

• ChemBase ID: 228937
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: n12c(c(c(c1C#N)C)C=O)cccc2
• Canonical SMILES: O=Cc1c(C)c(n2c1cccc2)C#N
• InChI: InChI=1S/C11H8N2O/c1-8-9(7-14)10-4-2-3-5-13(10)11(8)6-12/h2-5,7H,1H3
• InChIKey: GCDATXRCOUTHMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-formyl-2-methylindolizine-3-carbonitrile
• IUPAC Traditional name: 1-formyl-2-methylindolizine-3-carbonitrile
• Synonyms: 1-Formyl-2-methyl-indolizine-3-carbonitrile

Database IDs

• MDL Number: MFCD03960595
• PubChem SID: 164284847
• PubChem CID: 2060448

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6117809
• LogD (pH = 7.4): 1.6117809
• Log P: 1.6117809
• Molar Refractivity: 55.365 cm^3
• Polarizability: 20.35245 Å^3
• Polar Surface Area: 45.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 2.422

Product Information

• Purity: 95%