4-(tert-butylamino)-3-nitrobenzonitrile

• ChemBase ID: 292150
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: N#Cc1ccc(NC(C)(C)C)c([N+](=O)[O-])c1
• Canonical SMILES: N#Cc1ccc(c(c1)[N+](=O)[O-])NC(C)(C)C
• InChI: InChI=1S/C11H13N3O2/c1-11(2,3)13-9-5-4-8(7-12)6-10(9)14(15)16/h4-6,13H,1-3H3
• InChIKey: GHVJGWCXLNQJJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tert-butylamino)-3-nitrobenzonitrile
• IUPAC Traditional name: 4-(tert-butylamino)-3-nitrobenzonitrile
• Synonyms: 4-(tert-Butylamino)-3-nitrobenzonitrile

Database IDs

• CAS Number: 320406-01-7
• MDL Number: MFCD03551828
• PubChem SID: 180677681
• PubChem CID: 3392381

CALCULATED PROPERTIES

• Acid pKa: 13.411309
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.946064
• LogD (pH = 7.4): 2.9460635
• Log P: 2.946064
• Molar Refractivity: 62.0995 cm^3
• Polarizability: 22.540724 Å^3
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%