ethyl N-(2-nitropyridin-3-yl)carbamate

• ChemBase ID: 239862
• Molecular Formular: C8H9N3O4
• Molecular Mass: 211.17476
• Monoisotopic Mass: 211.05930578
• SMILES: c1([N+](=O)[O-])c(NC(=O)OCC)cccn1
• Canonical SMILES: [O-][N+](=O)c1ncccc1NC(=O)OCC
• InChI: InChI=1S/C8H9N3O4/c1-2-15-8(12)10-6-4-3-5-9-7(6)11(13)14/h3-5H,2H2,1H3,(H,10,12)
• InChIKey: XGALXMZZDNGYGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(2-nitropyridin-3-yl)carbamate
• IUPAC Traditional name: ethyl N-(2-nitropyridin-3-yl)carbamate
• Synonyms: ethyl N-(2-nitropyridin-3-yl)carbamate

Database IDs

• MDL Number: MFCD00569603
• PubChem SID: 164295772
• PubChem CID: 2835550

CALCULATED PROPERTIES

• Acid pKa: 11.441671
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5038241
• LogD (pH = 7.4): 1.503787
• Log P: 1.5038246
• Molar Refractivity: 52.7745 cm^3
• Polarizability: 18.8883 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.273

Product Information

• Purity: 95%