propan-2-yl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate

• ChemBase ID: 797315
• Molecular Formular: C14H15NO5
• Molecular Mass: 277.2726
• Monoisotopic Mass: 277.09502259
• SMILES: C(=O)(C(=Cc1cc(ccc1)[N+](=O)[O-])C(=O)C)OC(C)C
• Canonical SMILES: CC(OC(=O)C(=Cc1cccc(c1)[N+](=O)[O-])C(=O)C)C
• InChI: InChI=1S/C14H15NO5/c1-9(2)20-14(17)13(10(3)16)8-11-5-4-6-12(7-11)15(18)19/h4-9H,1-3H3
• InChIKey: KSZOTXZFYCRWQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
• IUPAC Traditional name: isopropyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
• Synonyms: Isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate

Database IDs

• CAS Number: 39562-25-9

CALCULATED PROPERTIES

• Acid pKa: 18.431507
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1455495
• LogD (pH = 7.4): 3.1455495
• Log P: 3.1455495
• Molar Refractivity: 72.9423 cm^3
• Polarizability: 27.63562 Å^3
• Polar Surface Area: 86.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%