6-methyl-3-nitropyridine-2-carbonitrile

• ChemBase ID: 807641
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: n1c(c(ccc1C)[N+](=O)[O-])C#N
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1C#N)C
• InChI: InChI=1S/C7H5N3O2/c1-5-2-3-7(10(11)12)6(4-8)9-5/h2-3H,1H3
• InChIKey: WJDGIPJZTYZBTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-nitropyridine-2-carbonitrile
• IUPAC Traditional name: 6-methyl-3-nitropyridine-2-carbonitrile
• Synonyms: 6-METHYL-3-NITROPYRIDINE-2-CARBONITRILE

Database IDs

• CAS Number: 187242-90-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0688742
• LogD (pH = 7.4): 1.0688742
• Log P: 1.0688742
• Molar Refractivity: 40.1627 cm^3
• Polarizability: 14.979922 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%