6-methyl-5-nitropyridine-2-carbonitrile

• ChemBase ID: 292323
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: Cc1nc(ccc1[N+](=O)[O-])C#N
• Canonical SMILES: N#Cc1ccc(c(n1)C)[N+](=O)[O-]
• InChI: InChI=1S/C7H5N3O2/c1-5-7(10(11)12)3-2-6(4-8)9-5/h2-3H,1H3
• InChIKey: BOQXPAKRNJXZFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-nitropyridine-2-carbonitrile
• IUPAC Traditional name: 6-methyl-5-nitropyridine-2-carbonitrile
• Synonyms: 6-Methyl-5-nitropicolinonitrile

Database IDs

• CAS Number: 65169-58-6
• PubChem SID: 180677854
• PubChem CID: 12404038

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: 14.978224 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%