N-tert-butyl-4-chloro-2-nitroaniline

• ChemBase ID: 75946
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: N(c1c(cc(cc1)Cl)[N+](=O)[O-])C(C)(C)C
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])NC(C)(C)C
• InChI: InChI=1S/C10H13ClN2O2/c1-10(2,3)12-8-5-4-7(11)6-9(8)13(14)15/h4-6,12H,1-3H3
• InChIKey: ADGFDYKYRZVRQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-4-chloro-2-nitroaniline
• IUPAC Traditional name: N-tert-butyl-4-chloro-2-nitroaniline
• Synonyms: N-tert-Butyl-4-chloro-2-nitroaniline

Database IDs

• MDL Number: MFCD00798107
• PubChem SID: 162040864
• PubChem CID: 2735663

CALCULATED PROPERTIES

• Acid pKa: 12.483327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6940124
• LogD (pH = 7.4): 3.6940124
• Log P: 3.6940124
• Molar Refractivity: 62.1869 cm^3
• Polarizability: 22.596273 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true