methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate

• ChemBase ID: 113073
• Molecular Formular: C12H11NO5
• Molecular Mass: 249.21944
• Monoisotopic Mass: 249.06372246
• SMILES: C(=Cc1c([N+](=O)[O-])cccc1)(C(=O)OC)C(=O)C
• Canonical SMILES: COC(=O)C(=Cc1ccccc1[N+](=O)[O-])C(=O)C
• InChI: InChI=1S/C12H11NO5/c1-8(14)10(12(15)18-2)7-9-5-3-4-6-11(9)13(16)17/h3-7H,1-2H3
• InChIKey: APKKCRAKPMSAEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate; methyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
• IUPAC Traditional name: methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate; methyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
• Synonyms: methyl 2-(2-nitrobenzylidene)acetoacetate; Methyl 2-(o-Nitrobenzylidene)acetoacetate; Methyl 2-(2'-Nitrobenzylidene)acetoacetate; 2-[(2-Nitrophenyl)methylene]-3-oxo-butanoic Acid Methyl Ester; 2-(2-Nitrobenzylidene)-3-oxobutanoic Acid, Methyl Ester

Database IDs

• CAS Number: 39562-27-1
• PubChem SID: 162097686
• PubChem CID: 787115

CALCULATED PROPERTIES

• Acid pKa: 18.424026
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3721664
• LogD (pH = 7.4): 2.3721664
• Log P: 2.3721664
• Molar Refractivity: 64.7791 cm^3
• Polarizability: 23.981447 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DCM
• Apperance: Light Yellow Oil

Product Information

• Purity: >95%