2-methyl-3-[(2-nitrophenyl)sulfanyl]indolizine-1-carbaldehyde

• ChemBase ID: 228957
• Molecular Formular: C16H12N2O3S
• Molecular Mass: 312.34308
• Monoisotopic Mass: 312.05686325
• SMILES: c1(n2c(c(c1C)C=O)cccc2)Sc1c([N+](=O)[O-])cccc1
• Canonical SMILES: O=Cc1c(C)c(n2c1cccc2)Sc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C16H12N2O3S/c1-11-12(10-19)13-6-4-5-9-17(13)16(11)22-15-8-3-2-7-14(15)18(20)21/h2-10H,1H3
• InChIKey: VZKXAGUIVCQRAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[(2-nitrophenyl)sulfanyl]indolizine-1-carbaldehyde
• IUPAC Traditional name: 2-methyl-3-[(2-nitrophenyl)sulfanyl]indolizine-1-carbaldehyde
• Synonyms: 2-Methyl-3-(2-nitro-phenylsulfanyl)-indolizine-1-carbaldehyde

Database IDs

• MDL Number: MFCD06660576
• PubChem SID: 164284867
• PubChem CID: 3856537

CALCULATED PROPERTIES

• Polarizability: 33.009903 Å^3
• Polar Surface Area: 67.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.053708
• LogD (pH = 7.4): 4.053708
• Log P: 4.053708
• Molar Refractivity: 89.028 cm^3

PROPERTIES

Product Information

• Purity: 95%