6-(4-methyl-3-nitrophenyl)pyridine-3-carbaldehyde

• ChemBase ID: 812157
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: n1cc(ccc1c1cc(c(cc1)C)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1ccc(nc1)c1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C13H10N2O3/c1-9-2-4-11(6-13(9)15(17)18)12-5-3-10(8-16)7-14-12/h2-8H,1H3
• InChIKey: KRQSCGKATAYIFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methyl-3-nitrophenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(4-methyl-3-nitrophenyl)pyridine-3-carbaldehyde
• Synonyms: 6-(4-METHYL-3-NITRO-PHENYL)-PYRIDINE- 3-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9527957
• LogD (pH = 7.4): 2.9545348
• Log P: 2.954557
• Molar Refractivity: 66.611 cm^3
• Polarizability: 25.89403 Å^3
• Polar Surface Area: 73.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%