ethyl 2,4,6-trimethyl-3-nitrobenzoate

• ChemBase ID: 246115
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: [N+](=O)(c1c(c(c(cc1C)C)C(=O)OCC)C)[O-]
• Canonical SMILES: CCOC(=O)c1c(C)cc(c(c1C)[N+](=O)[O-])C
• InChI: InChI=1S/C12H15NO4/c1-5-17-12(14)10-7(2)6-8(3)11(9(10)4)13(15)16/h6H,5H2,1-4H3
• InChIKey: OUPCDOPMMAJMMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4,6-trimethyl-3-nitrobenzoate
• IUPAC Traditional name: ethyl 2,4,6-trimethyl-3-nitrobenzoate
• Synonyms: ethyl 2,4,6-trimethyl-3-nitrobenzoate

Database IDs

• MDL Number: MFCD12412144
• PubChem SID: 164302025
• PubChem CID: 17796371

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.813779
• LogD (pH = 7.4): 3.813779
• Log P: 3.813779
• Molar Refractivity: 65.2802 cm^3
• Polarizability: 23.791775 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.72

Product Information

• Purity: 95%