3-methyl-4-nitropyridine-2-carbonitrile

• ChemBase ID: 807195
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: n1c(c(c(cc1)[N+](=O)[O-])C)C#N
• Canonical SMILES: N#Cc1nccc(c1C)[N+](=O)[O-]
• InChI: InChI=1S/C7H5N3O2/c1-5-6(4-8)9-3-2-7(5)10(11)12/h2-3H,1H3
• InChIKey: DKPVRRHCWVGYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-nitropyridine-2-carbonitrile
• IUPAC Traditional name: 3-methyl-4-nitropyridine-2-carbonitrile
• Synonyms: 2-CYANO-3-METHYL-4-NITROPYRIDINE

Database IDs

• CAS Number: 30235-13-3

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: 14.9792595 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%