5-bromo-3-nitro-N-(pentan-3-yl)pyridin-2-amine

• ChemBase ID: 309866
• Molecular Formular: C10H14BrN3O2
• Molecular Mass: 288.14106
• Monoisotopic Mass: 287.0269387
• SMILES: c1([N+](=O)[O-])c(ncc(c1)Br)NC(CC)CC
• Canonical SMILES: CCC(Nc1ncc(cc1[N+](=O)[O-])Br)CC
• InChI: InChI=1S/C10H14BrN3O2/c1-3-8(4-2)13-10-9(14(15)16)5-7(11)6-12-10/h5-6,8H,3-4H2,1-2H3,(H,12,13)
• InChIKey: VSZIKODJKOUHDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-nitro-N-(pentan-3-yl)pyridin-2-amine
• IUPAC Traditional name: 5-bromo-3-nitro-N-(pentan-3-yl)pyridin-2-amine
• Synonyms: 5-bromo-N-(1-ethylpropyl)-3-nitro-2-pyridinamine

Database IDs

• MDL Number: MFCD14650436

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9999719
• LogD (pH = 7.4): 3.9999735
• Log P: 3.9999735
• Molar Refractivity: 66.5671 cm^3
• Polarizability: 24.573889 Å^3
• Polar Surface Area: 68.06 Å^2