methyl 4-(2-nitrophenyl)-2,4-dioxobutanoate

• ChemBase ID: 85169
• Molecular Formular: C11H9NO6
• Molecular Mass: 251.19226
• Monoisotopic Mass: 251.04298701
• SMILES: [N+](=O)(c1ccccc1C(=O)CC(=O)C(=O)OC)[O-]
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H9NO6/c1-18-11(15)10(14)6-9(13)7-4-2-3-5-8(7)12(16)17/h2-5H,6H2,1H3
• InChIKey: JTDMQZOIDZHUJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-nitrophenyl)-2,4-dioxobutanoate
• IUPAC Traditional name: methyl 4-(2-nitrophenyl)-2,4-dioxobutanoate
• Synonyms: Methyl 4-(2-nitrophenyl)-2,4-dioxobutanoate

Database IDs

• MDL Number: MFCD00832016
• PubChem SID: 162072285
• PubChem CID: 2795191

CALCULATED PROPERTIES

• Acid pKa: 5.1529355
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5238382
• LogD (pH = 7.4): -0.17045504
• Log P: 2.031553
• Molar Refractivity: 60.2447 cm^3
• Polarizability: 22.477009 Å^3
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant