4-bromo-N-cyclopropyl-2-nitroaniline

• ChemBase ID: 277369
• Molecular Formular: C9H9BrN2O2
• Molecular Mass: 257.08396
• Monoisotopic Mass: 255.98473954
• SMILES: c1([N+](=O)[O-])c(NC2CC2)ccc(c1)Br
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])NC1CC1
• InChI: InChI=1S/C9H9BrN2O2/c10-6-1-4-8(11-7-2-3-7)9(5-6)12(13)14/h1,4-5,7,11H,2-3H2
• InChIKey: HECMECYWHMUTJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-cyclopropyl-2-nitroaniline
• IUPAC Traditional name: 4-bromo-N-cyclopropyl-2-nitroaniline
• Synonyms: 4-bromo-N-cyclopropyl-2-nitroaniline

Database IDs

• MDL Number: MFCD08448317
• PubChem SID: 164333279
• PubChem CID: 29559546

CALCULATED PROPERTIES

• Acid pKa: 12.860963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2703252
• LogD (pH = 7.4): 3.2703252
• Log P: 3.2703252
• Molar Refractivity: 58.4105 cm^3
• Polarizability: 21.070278 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.735

Product Information

• Purity: 95%