ethyl 2-(3-nitropyridin-4-yl)acetate

• ChemBase ID: 236519
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: [N+](=O)(c1c(CC(=O)OCC)ccnc1)[O-]
• Canonical SMILES: CCOC(=O)Cc1ccncc1[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O4/c1-2-15-9(12)5-7-3-4-10-6-8(7)11(13)14/h3-4,6H,2,5H2,1H3
• InChIKey: XNSRNWVUBGIIAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-nitropyridin-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(3-nitropyridin-4-yl)acetate
• Synonyms: ethyl 2-(3-nitropyridin-4-yl)acetate

Database IDs

• MDL Number: MFCD11977438
• PubChem SID: 164292429
• PubChem CID: 12407500

CALCULATED PROPERTIES

• Acid pKa: 18.71822
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8359965
• LogD (pH = 7.4): 0.8360077
• Log P: 0.8360079
• Molar Refractivity: 52.0511 cm^3
• Polarizability: 19.535051 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.695

Product Information

• Purity: 95%