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

• ChemBase ID: 290501
• Molecular Formular: C10H13BrN2O3
• Molecular Mass: 289.12582
• Monoisotopic Mass: 288.01095429
• SMILES: O=[N+](c1cc(Br)c(OC)cc1NC(C)C)[O-]
• Canonical SMILES: COc1cc(NC(C)C)c(cc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C10H13BrN2O3/c1-6(2)12-8-5-10(16-3)7(11)4-9(8)13(14)15/h4-6,12H,1-3H3
• InChIKey: QRYSUFDDFZNLLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1330750-43-0
• PubChem SID: 180676032
• PubChem CID: 54759019

CALCULATED PROPERTIES

• Acid pKa: 11.962909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4204724
• LogD (pH = 7.4): 3.4204724
• Log P: 3.4204724
• Molar Refractivity: 65.8257 cm^3
• Polarizability: 24.332268 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%