4-bromo-5-ethoxy-2-nitro-N-(propan-2-yl)aniline

• ChemBase ID: 290312
• Molecular Formular: C11H15BrN2O3
• Molecular Mass: 303.1524
• Monoisotopic Mass: 302.02660435
• SMILES: O=[N+](c1cc(Br)c(OCC)cc1NC(C)C)[O-]
• Canonical SMILES: CCOc1cc(NC(C)C)c(cc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C11H15BrN2O3/c1-4-17-11-6-9(13-7(2)3)10(14(15)16)5-8(11)12/h5-7,13H,4H2,1-3H3
• InChIKey: OOYVHFHUOZHVFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-ethoxy-2-nitro-N-(propan-2-yl)aniline
• IUPAC Traditional name: 4-bromo-5-ethoxy-N-isopropyl-2-nitroaniline
• Synonyms: 4-Bromo-5-ethoxy-N-isopropyl-2-nitroaniline

Database IDs

• CAS Number: 1330750-39-4
• PubChem SID: 180675843
• PubChem CID: 54759063

CALCULATED PROPERTIES

• Acid pKa: 11.957754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7772803
• LogD (pH = 7.4): 3.7772803
• Log P: 3.7772803
• Molar Refractivity: 70.5743 cm^3
• Polarizability: 26.139566 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%