5-bromo-N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine

• ChemBase ID: 309809
• Molecular Formular: C10H14BrN3O2
• Molecular Mass: 288.14106
• Monoisotopic Mass: 287.0269387
• SMILES: c1([N+](=O)[O-])c(ncc(c1)Br)NCC(C)(C)C
• Canonical SMILES: Brc1cnc(c(c1)[N+](=O)[O-])NCC(C)(C)C
• InChI: InChI=1S/C10H14BrN3O2/c1-10(2,3)6-13-9-8(14(15)16)4-7(11)5-12-9/h4-5H,6H2,1-3H3,(H,12,13)
• InChIKey: NZTNVXRTEOSMQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14650451

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.803848
• LogD (pH = 7.4): 3.80385
• Log P: 3.80385
• Molar Refractivity: 66.494 cm^3
• Polarizability: 24.573973 Å^3
• Polar Surface Area: 68.06 Å^2