methyl 2-(5-methoxy-2-nitrophenyl)acetate

• ChemBase ID: 804499
• Molecular Formular: C10H11NO5
• Molecular Mass: 225.19804
• Monoisotopic Mass: 225.06372246
• SMILES: O(C(=O)Cc1c(ccc(c1)OC)[N+](=O)[O-])C
• Canonical SMILES: COC(=O)Cc1cc(OC)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO5/c1-15-8-3-4-9(11(13)14)7(5-8)6-10(12)16-2/h3-5H,6H2,1-2H3
• InChIKey: LYTSHZPVDBSGMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-methoxy-2-nitrophenyl)acetate
• IUPAC Traditional name: methyl 2-(5-methoxy-2-nitrophenyl)acetate
• Synonyms: METHYL 2-(5-METHOXY-2-NITROPHENYL)ACETATE

Database IDs

• CAS Number: 21857-41-0

CALCULATED PROPERTIES

• Acid pKa: 19.200869
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5392011
• LogD (pH = 7.4): 1.5392011
• Log P: 1.5392011
• Molar Refractivity: 54.9184 cm^3
• Polarizability: 21.102837 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%