5-nitro-2-[(pyridin-2-yl)amino]benzonitrile

• ChemBase ID: 33962
• Molecular Formular: C12H8N4O2
• Molecular Mass: 240.21752
• Monoisotopic Mass: 240.06472552
• SMILES: [N+](=O)(c1cc(c(Nc2ncccc2)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1Nc1ccccn1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8N4O2/c13-8-9-7-10(16(17)18)4-5-11(9)15-12-3-1-2-6-14-12/h1-7H,(H,14,15)
• InChIKey: CCEDMUKBTAKLPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-[(pyridin-2-yl)amino]benzonitrile
• IUPAC Traditional name: 5-nitro-2-(pyridin-2-ylamino)benzonitrile
• Synonyms: 5-Nitro-2-(pyridin-2-ylamino)benzonitrile

Database IDs

• MDL Number: MFCD09455394
• PubChem SID: 160997269
• PubChem CID: 17221333

CALCULATED PROPERTIES

• Acid pKa: 13.539431
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3717546
• LogD (pH = 7.4): 2.5824888
• Log P: 2.5860372
• Molar Refractivity: 65.7471 cm^3
• Polarizability: 23.875513 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false