ethyl 5-methyl-2-nitrobenzoate

• ChemBase ID: 78722
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: [N+](=O)(c1ccc(cc1C(=O)OCC)C)[O-]
• Canonical SMILES: CCOC(=O)c1cc(C)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO4/c1-3-15-10(12)8-6-7(2)4-5-9(8)11(13)14/h4-6H,3H2,1-2H3
• InChIKey: UNTKSWGPXYYQGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-2-nitrobenzoate
• IUPAC Traditional name: ethyl 5-methyl-2-nitrobenzoate
• Synonyms: ethyl 5-methyl-2-nitrobenzoate

Database IDs

• MDL Number: MFCD00115546
• PubChem SID: 162043485
• PubChem CID: 2774180

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7869363
• LogD (pH = 7.4): 2.7869363
• Log P: 2.7869363
• Molar Refractivity: 55.1978 cm^3
• Polarizability: 20.279974 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true