5-methyl-3-nitropyridine-2-carbaldehyde

• ChemBase ID: 803574
• Molecular Formular: C7H6N2O3
• Molecular Mass: 166.13414
• Monoisotopic Mass: 166.03784206
• SMILES: n1c(c(cc(c1)C)[N+](=O)[O-])C=O
• Canonical SMILES: [O-][N+](=O)c1cc(C)cnc1C=O
• InChI: InChI=1S/C7H6N2O3/c1-5-2-7(9(11)12)6(4-10)8-3-5/h2-4H,1H3
• InChIKey: KMGAPSKIYPBWIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-nitropyridine-2-carbaldehyde
• IUPAC Traditional name: 5-methyl-3-nitropyridine-2-carbaldehyde
• Synonyms: 5-METHYL-3-NITROPYRIDINE-2-CARBALDEHYDE

Database IDs

• CAS Number: 52381-07-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5960238
• LogD (pH = 7.4): 1.5960244
• Log P: 1.5960244
• Molar Refractivity: 41.4616 cm^3
• Polarizability: 15.066496 Å^3
• Polar Surface Area: 73.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%