methyl 4-(3-nitrophenyl)-2,4-dioxobutanoate

• ChemBase ID: 42259
• Molecular Formular: C11H9NO6
• Molecular Mass: 251.19226
• Monoisotopic Mass: 251.04298701
• SMILES: c1cc(cc(c1)C(=O)CC(=O)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H9NO6/c1-18-11(15)10(14)6-9(13)7-3-2-4-8(5-7)12(16)17/h2-5H,6H2,1H3
• InChIKey: QYSCKGUZJUBRDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-nitrophenyl)-2,4-dioxobutanoate
• IUPAC Traditional name: methyl 4-(3-nitrophenyl)-2,4-dioxobutanoate
• Synonyms: Methyl 4-(3-nitrophenyl)-2,4-dioxobutanoate

Database IDs

• CAS Number: 345617-18-7
• MDL Number: MFCD02725697
• PubChem SID: 162047022
• PubChem CID: 308122

CALCULATED PROPERTIES

• Acid pKa: 8.47016
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0310884
• LogD (pH = 7.4): 1.9961144
• Log P: 2.031553
• Molar Refractivity: 60.2447 cm^3
• Polarizability: 22.473602 Å^3
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113 °C; 111-113°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%