methyl 2-methoxy-6-nitrobenzoate

• ChemBase ID: 288266
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: O=C(OC)c1c([N+](=O)[O-])cccc1OC
• Canonical SMILES: COC(=O)c1c(OC)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO5/c1-14-7-5-3-4-6(10(12)13)8(7)9(11)15-2/h3-5H,1-2H3
• InChIKey: IKGPBKXTVWMPQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methoxy-6-nitrobenzoate
• IUPAC Traditional name: methyl 2-methoxy-6-nitrobenzoate
• Synonyms: Methyl 2-methoxy-6-nitrobenzoate

Database IDs

• CAS Number: 77901-52-1
• MDL Number: MFCD11656789
• PubChem SID: 180673797
• PubChem CID: 12660844

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7590357
• LogD (pH = 7.4): 1.7590357
• Log P: 1.7590357
• Molar Refractivity: 50.867 cm^3
• Polarizability: 19.267384 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%