[(3-nitropyridin-2-yl)amino]carbonitrile

• ChemBase ID: 59054
• Molecular Formular: C6H4N4O2
• Molecular Mass: 164.12156
• Monoisotopic Mass: 164.03342539
• SMILES: c1cnc(c(c1)[N+](=O)[O-])NC#N
• Canonical SMILES: N#CNc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C6H4N4O2/c7-4-9-6-5(10(11)12)2-1-3-8-6/h1-3H,(H,8,9)
• InChIKey: HGSWSQWGJKCDSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-nitropyridin-2-yl)amino]carbonitrile
• IUPAC Traditional name: (3-nitropyridin-2-yl)aminocarbonitrile
• Synonyms: (3-Nitropyridin-2-yl)cyanamide

Database IDs

• MDL Number: MFCD17267858
• PubChem SID: 162063817
• PubChem CID: 51342130

CALCULATED PROPERTIES

• Acid pKa: 11.051292
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3933085
• LogD (pH = 7.4): 1.3932177
• Log P: 1.3933097
• Molar Refractivity: 42.692 cm^3
• Polarizability: 14.25687 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false