3-methyl-5-nitropyridine-2-carbonitrile

• ChemBase ID: 807337
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: n1c(c(cc(c1)[N+](=O)[O-])C)C#N
• Canonical SMILES: N#Cc1ncc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C7H5N3O2/c1-5-2-6(10(11)12)4-9-7(5)3-8/h2,4H,1H3
• InChIKey: KMSQJNWARXZFII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-nitropyridine-2-carbonitrile
• IUPAC Traditional name: 3-methyl-5-nitropyridine-2-carbonitrile
• Synonyms: 2-CYANO-3-METHYL-5-NITROPYRIDINE

Database IDs

• CAS Number: 65169-63-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4509255
• LogD (pH = 7.4): 1.4509255
• Log P: 1.4509255
• Molar Refractivity: 40.6124 cm^3
• Polarizability: 14.977733 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%