6-methoxy-3-nitropyridine-2-carbaldehyde

• ChemBase ID: 803572
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: n1c(c(ccc1OC)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1nc(OC)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O4/c1-13-7-3-2-6(9(11)12)5(4-10)8-7/h2-4H,1H3
• InChIKey: DRDDJBHQIKITNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-nitropyridine-2-carbaldehyde
• IUPAC Traditional name: 6-methoxy-3-nitropyridine-2-carbaldehyde
• Synonyms: 6-METHOXY-3-NITROPYRIDINE-2-CARBALDEHYDE

Database IDs

• CAS Number: 871583-87-8

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5193893
• LogD (pH = 7.4): 1.5193893
• Log P: 1.5193893
• Molar Refractivity: 43.1971 cm^3
• Polarizability: 15.889419 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%