5-bromo-N-cyclopropyl-3-nitropyridin-2-amine

• ChemBase ID: 309824
• Molecular Formular: C8H8BrN3O2
• Molecular Mass: 258.07202
• Monoisotopic Mass: 256.97998851
• SMILES: c1([N+](=O)[O-])c(ncc(c1)Br)NC1CC1
• Canonical SMILES: Brc1cnc(c(c1)[N+](=O)[O-])NC1CC1
• InChI: InChI=1S/C8H8BrN3O2/c9-5-3-7(12(13)14)8(10-4-5)11-6-1-2-6/h3-4,6H,1-2H2,(H,10,11)
• InChIKey: PGANNHCGNMGTFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1010422-24-8
• MDL Number: MFCD08692115

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6471086
• LogD (pH = 7.4): 2.6471105
• Log P: 2.6471105
• Molar Refractivity: 55.5629 cm^3
• Polarizability: 20.283789 Å^3
• Polar Surface Area: 68.06 Å^2