2-(butylamino)-5-nitrobenzonitrile

• ChemBase ID: 33936
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: [N+](=O)(c1cc(C#N)c(cc1)NCCCC)[O-]
• Canonical SMILES: CCCCNc1ccc(cc1C#N)[N+](=O)[O-]
• InChI: InChI=1S/C11H13N3O2/c1-2-3-6-13-11-5-4-10(14(15)16)7-9(11)8-12/h4-5,7,13H,2-3,6H2,1H3
• InChIKey: JPXHHGMADNZXBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09455387
• PubChem SID: 160997243
• PubChem CID: 17221325

CALCULATED PROPERTIES

• Acid pKa: 14.353136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.566003
• LogD (pH = 7.4): 2.5660033
• Log P: 2.5660033
• Molar Refractivity: 63.1717 cm^3
• Polarizability: 22.540224 Å^3
• Polar Surface Area: 81.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false