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

• ChemBase ID: 76919
• Molecular Formular: C12H11NO5
• Molecular Mass: 249.21944
• Monoisotopic Mass: 249.06372246
• SMILES: [N+](=O)(c1cccc(c1)/C=C(\C(=O)C)/C(=O)OC)[O-]
• Canonical SMILES: COC(=O)/C(=C/c1cccc(c1)[N+](=O)[O-])/C(=O)C
• InChI: InChI=1S/C12H11NO5/c1-8(14)11(12(15)18-2)7-9-4-3-5-10(6-9)13(16)17/h3-7H,1-2H3
• InChIKey: LYUBYLJQOZIBQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
• IUPAC Traditional name: methyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
• Synonyms: Methyl 2-(3-nitrobenzylidene)-3-oxobutanoate; Methyl (3-nitrobenzylidene)acetoacetate

Database IDs

• CAS Number: 39562-17-9
• MDL Number: MFCD00142134
• PubChem SID: 162041818
• PubChem CID: 5463786

CALCULATED PROPERTIES

• Acid pKa: 18.434238
• 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: 23.978624 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant