methyl 2-[(4-nitronaphthalen-1-yl)oxy]acetate

• ChemBase ID: 237592
• Molecular Formular: C13H11NO5
• Molecular Mass: 261.23014
• Monoisotopic Mass: 261.06372246
• SMILES: [N+](=O)(c1c2c(c(OCC(=O)OC)cc1)cccc2)[O-]
• Canonical SMILES: COC(=O)COc1ccc(c2c1cccc2)[N+](=O)[O-]
• InChI: InChI=1S/C13H11NO5/c1-18-13(15)8-19-12-7-6-11(14(16)17)9-4-2-3-5-10(9)12/h2-7H,8H2,1H3
• InChIKey: NWQOKNHRHTYZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4-nitronaphthalen-1-yl)oxy]acetate
• IUPAC Traditional name: methyl 2-[(4-nitronaphthalen-1-yl)oxy]acetate
• Synonyms: methyl 2-[(4-nitronaphthalen-1-yl)oxy]acetate

Database IDs

• MDL Number: MFCD18998448
• PubChem SID: 164293502
• PubChem CID: 59553182

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.368913
• LogD (pH = 7.4): 2.368913
• Log P: 2.368913
• Molar Refractivity: 67.1498 cm^3
• Polarizability: 26.678453 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 2.896

Product Information

• Purity: 95%