methyl 5-methoxy-2-nitrobenzoate

• ChemBase ID: 91630
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: O=C(c1c(ccc(c1)OC)[N+](=O)[O-])OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)OC)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO5/c1-14-6-3-4-8(10(12)13)7(5-6)9(11)15-2/h3-5H,1-2H3
• InChIKey: UAPJKEJWOPOJJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methoxy-2-nitrobenzoate
• IUPAC Traditional name: methyl 5-methoxy-2-nitrobenzoate
• Synonyms: Methyl 5-methoxy-2-nitrobenzoate 98%

Database IDs

• CAS Number: 2327-45-9
• MDL Number: MFCD00662902
• PubChem SID: 162078329
• PubChem CID: 12719167

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: 51.8712 cm^3
• Polarizability: 19.264702 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant