2-(tert-butylamino)-5-nitrobenzonitrile

• ChemBase ID: 58015
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: [N+](=O)(c1cc(c(NC(C)(C)C)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1NC(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C11H13N3O2/c1-11(2,3)13-10-5-4-9(14(15)16)6-8(10)7-12/h4-6,13H,1-3H3
• InChIKey: ILNYZDDENIXXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylamino)-5-nitrobenzonitrile
• IUPAC Traditional name: 2-(tert-butylamino)-5-nitrobenzonitrile
• Synonyms: 2-(tert-Butylamino)-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD09455382
• PubChem SID: 162062778
• PubChem CID: 9279655

CALCULATED PROPERTIES

• Acid pKa: 13.173598
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.296064
• LogD (pH = 7.4): 2.296064
• Log P: 2.296064
• Molar Refractivity: 63.1037 cm^3
• Polarizability: 22.539997 Å^3
• Polar Surface Area: 81.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false