5-bromo-N-(2-ethoxyethyl)-3-nitropyridin-2-amine

• ChemBase ID: 309830
• Molecular Formular: C9H12BrN3O3
• Molecular Mass: 290.11388
• Monoisotopic Mass: 289.00620326
• SMILES: c1([N+](=O)[O-])c(ncc(c1)Br)NCCOCC
• Canonical SMILES: CCOCCNc1ncc(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C9H12BrN3O3/c1-2-16-4-3-11-9-8(13(14)15)5-7(10)6-12-9/h5-6H,2-4H2,1H3,(H,11,12)
• InChIKey: FCKDYOZYGDBJRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(2-ethoxyethyl)-3-nitropyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-(2-ethoxyethyl)-3-nitropyridin-2-amine
• Synonyms: 5-bromo-N-(2-ethoxyethyl)-3-nitro-2-pyridinamine

Database IDs

• MDL Number: MFCD14650450

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4913764
• LogD (pH = 7.4): 2.4913783
• Log P: 2.4913783
• Molar Refractivity: 64.1438 cm^3
• Polarizability: 23.547724 Å^3
• Polar Surface Area: 77.29 Å^2