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

• ChemBase ID: 246114
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: [N+](=O)(c1c(c(c(cc1C)C)C(=O)OC)C)[O-]
• Canonical SMILES: COC(=O)c1c(C)cc(c(c1C)[N+](=O)[O-])C
• InChI: InChI=1S/C11H13NO4/c1-6-5-7(2)10(12(14)15)8(3)9(6)11(13)16-4/h5H,1-4H3
• InChIKey: QZDCQHUTGCJJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12172977
• PubChem SID: 164302024
• PubChem CID: 10561037

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4569712
• LogD (pH = 7.4): 3.4569712
• Log P: 3.4569712
• Molar Refractivity: 60.5316 cm^3
• Polarizability: 21.962809 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.191

Product Information

• Purity: 95%