2-(methylamino)-5-nitropyridine-3-carbonitrile

• ChemBase ID: 277011
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: [N+](=O)(c1cc(c(nc1)NC)C#N)[O-]
• Canonical SMILES: N#Cc1cc(cnc1NC)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N4O2/c1-9-7-5(3-8)2-6(4-10-7)11(12)13/h2,4H,1H3,(H,9,10)
• InChIKey: IXKHCFPGHWVDES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-5-nitropyridine-3-carbonitrile
• IUPAC Traditional name: 2-(methylamino)-5-nitropyridine-3-carbonitrile
• Synonyms: 2-(methylamino)-5-nitropyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD16661607
• PubChem SID: 164332921
• PubChem CID: 54594452

CALCULATED PROPERTIES

• Acid pKa: 17.5102
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.61888933
• LogD (pH = 7.4): 0.61888945
• Log P: 0.61888945
• Molar Refractivity: 47.4547 cm^3
• Polarizability: 16.212795 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.694

Product Information

• Purity: 95%