ethyl 5-nitro-2-propylpyridine-3-carboxylate

• ChemBase ID: 279587
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: [N+](=O)(c1cc(C(=O)OCC)c(nc1)CCC)[O-]
• Canonical SMILES: CCOC(=O)c1cc(cnc1CCC)[N+](=O)[O-]
• InChI: InChI=1S/C11H14N2O4/c1-3-5-10-9(11(14)17-4-2)6-8(7-12-10)13(15)16/h6-7H,3-5H2,1-2H3
• InChIKey: RNTDYQLQCNZROW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-nitro-2-propylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-nitro-2-propylpyridine-3-carboxylate
• Synonyms: ethyl 5-nitro-2-propylnicotinate

Database IDs

• MDL Number: MFCD08444594
• PubChem SID: 164335497
• PubChem CID: 16228072

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.332316
• LogD (pH = 7.4): 2.332317
• Log P: 2.332317
• Molar Refractivity: 61.8191 cm^3
• Polarizability: 23.087275 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.677

Product Information

• Purity: 95%