3-(4-chloro-3-nitrobenzoyl)-2-methylindolizine-1-carbaldehyde

• ChemBase ID: 228955
• Molecular Formular: C17H11ClN2O4
• Molecular Mass: 342.73324
• Monoisotopic Mass: 342.04073452
• SMILES: n12c(c(c(c1cccc2)C=O)C)C(=O)c1cc([N+](=O)[O-])c(cc1)Cl
• Canonical SMILES: O=Cc1c2ccccn2c(c1C)C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C17H11ClN2O4/c1-10-12(9-21)14-4-2-3-7-19(14)16(10)17(22)11-5-6-13(18)15(8-11)20(23)24/h2-9H,1H3
• InChIKey: SCWXYLGUBRKPSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-3-nitrobenzoyl)-2-methylindolizine-1-carbaldehyde
• IUPAC Traditional name: 3-(4-chloro-3-nitrobenzoyl)-2-methylindolizine-1-carbaldehyde
• Synonyms: 3-(4-Chloro-3-nitro-benzoyl)-2-methyl-indolizine-1-carbaldehyde

Database IDs

• MDL Number: MFCD03154307
• PubChem SID: 164284865
• PubChem CID: 2348966

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7590666
• LogD (pH = 7.4): 3.7590666
• Log P: 3.7590666
• Molar Refractivity: 92.3484 cm^3
• Polarizability: 33.967503 Å^3
• Polar Surface Area: 84.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.067

Product Information

• Purity: 95%