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

• ChemBase ID: 59055
• Molecular Formular: C6H4N4O2
• Molecular Mass: 164.12156
• Monoisotopic Mass: 164.03342539
• SMILES: c1(cnc(cc1)NC#N)[N+](=O)[O-]
• Canonical SMILES: N#CNc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C6H4N4O2/c7-4-9-6-2-1-5(3-8-6)10(11)12/h1-3H,(H,8,9)
• InChIKey: CTFMVWRJNIZZEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-nitropyridin-2-yl)amino]carbonitrile
• IUPAC Traditional name: (5-nitropyridin-2-yl)aminocarbonitrile
• Synonyms: (5-Nitropyridin-2-yl)cyanamide

Database IDs

• MDL Number: MFCD17267859
• PubChem SID: 162063818
• PubChem CID: 51342131

CALCULATED PROPERTIES

• Acid pKa: 11.925651
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.74330956
• LogD (pH = 7.4): 0.74329746
• Log P: 0.74330974
• Molar Refractivity: 42.692 cm^3
• Polarizability: 14.255108 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