5-bromo-2-methoxy-4-[(1E)-3-methylbut-1-en-1-yl]-3-nitropyridine

• ChemBase ID: 162857
• Molecular Formular: C11H13BrN2O3
• Molecular Mass: 301.13652
• Monoisotopic Mass: 300.01095429
• SMILES: c1nc(c(c(c1Br)/C=C/C(C)C)[N+](=O)[O-])OC
• Canonical SMILES: COc1ncc(c(c1[N+](=O)[O-])/C=C/C(C)C)Br
• InChI: InChI=1S/C11H13BrN2O3/c1-7(2)4-5-8-9(12)6-13-11(17-3)10(8)14(15)16/h4-7H,1-3H3/b5-4+
• InChIKey: RITVMZLEJUNEKL-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxy-4-[(1E)-3-methylbut-1-en-1-yl]-3-nitropyridine
• IUPAC Traditional name: 5-bromo-2-methoxy-4-[(1E)-3-methylbut-1-en-1-yl]-3-nitropyridine
• Synonyms: 2-(5-Bromo-2-methoxy-3-nitro-4-pyridinyl)-N,N-dimethyl-ethenamine; 5-Bromo-4-[2-(dimethylamino)ethenyl]-2-methoxy-3-nitropyridine

Database IDs

• CAS Number: 917918-81-1
• PubChem SID: 162256992
• PubChem CID: 71314240

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7560213
• LogD (pH = 7.4): 3.7560213
• Log P: 3.7560213
• Molar Refractivity: 70.1347 cm^3
• Polarizability: 25.783192 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Red Solid