2-(cyanoamino)pyridine-3-carbonitrile

• ChemBase ID: 59063
• Molecular Formular: C7H4N4
• Molecular Mass: 144.13346
• Monoisotopic Mass: 144.04359615
• SMILES: C(#N)Nc1c(C#N)cccn1
• Canonical SMILES: N#CNc1ncccc1C#N
• InChI: InChI=1S/C7H4N4/c8-4-6-2-1-3-10-7(6)11-5-9/h1-3H,(H,10,11)
• InChIKey: NPZFPDRFXDVSFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyanoamino)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(cyanoamino)pyridine-3-carbonitrile
• Synonyms: (3-Cyanopyridin-2-yl)cyanamide

Database IDs

• MDL Number: MFCD17267865
• PubChem SID: 162063826
• PubChem CID: 51342135

CALCULATED PROPERTIES

• Acid pKa: 11.164403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65942085
• LogD (pH = 7.4): 0.65935075
• Log P: 0.65942174
• Molar Refractivity: 41.0889 cm^3
• Polarizability: 14.10077 Å^3
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false