2-methyl-3-(3-nitrobenzoyl)indolizine-1-carbaldehyde

• ChemBase ID: 228934
• Molecular Formular: C17H12N2O4
• Molecular Mass: 308.28818
• Monoisotopic Mass: 308.07970687
• SMILES: n12c(c(c(c1cccc2)C=O)C)C(=O)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=Cc1c2ccccn2c(c1C)C(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C17H12N2O4/c1-11-14(10-20)15-7-2-3-8-18(15)16(11)17(21)12-5-4-6-13(9-12)19(22)23/h2-10H,1H3
• InChIKey: LNKGNWZLFFDPOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(3-nitrobenzoyl)indolizine-1-carbaldehyde
• IUPAC Traditional name: 2-methyl-3-(3-nitrobenzoyl)indolizine-1-carbaldehyde
• Synonyms: 2-Methyl-3-(3-nitro-benzoyl)-indolizine-1-carbaldehyde

Database IDs

• MDL Number: MFCD02707611
• PubChem SID: 164284844
• PubChem CID: 2064130

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.155022
• LogD (pH = 7.4): 3.155022
• Log P: 3.155022
• Molar Refractivity: 87.5436 cm^3
• Polarizability: 32.03151 Å^3
• Polar Surface Area: 84.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%