methyl 3-(2-ethoxy-2-oxoethoxy)-4-nitrobenzoate

• ChemBase ID: 75780
• Molecular Formular: C12H13NO7
• Molecular Mass: 283.23412
• Monoisotopic Mass: 283.06920176
• SMILES: O(c1c(ccc(c1)C(=O)OC)[N+](=O)[O-])CC(=O)OCC
• Canonical SMILES: CCOC(=O)COc1cc(ccc1[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C12H13NO7/c1-3-19-11(14)7-20-10-6-8(12(15)18-2)4-5-9(10)13(16)17/h4-6H,3,7H2,1-2H3
• InChIKey: HFQWLHPOXJZYHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-ethoxy-2-oxoethoxy)-4-nitrobenzoate
• IUPAC Traditional name: methyl 3-(2-ethoxy-2-oxoethoxy)-4-nitrobenzoate
• Synonyms: Methyl 3-(2-ethoxy-2-oxoethoxy)-4-nitrobenzoate

Database IDs

• CAS Number: 214848-28-9
• MDL Number: MFCD09800920
• PubChem SID: 162040698
• PubChem CID: 26370130

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7397211
• LogD (pH = 7.4): 1.7397211
• Log P: 1.7397211
• Molar Refractivity: 67.4735 cm^3
• Polarizability: 25.62969 Å^3
• Polar Surface Area: 107.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant