1,3-dimethyl 2-(4-nitrophenyl)-2-(prop-2-en-1-yl)propanedioate

• ChemBase ID: 39737
• Molecular Formular: C14H15NO6
• Molecular Mass: 293.272
• Monoisotopic Mass: 293.08993721
• SMILES: C(C(=O)OC)(C(=O)OC)(c1ccc([N+](=O)[O-])cc1)CC=C
• Canonical SMILES: COC(=O)C(c1ccc(cc1)[N+](=O)[O-])(C(=O)OC)CC=C
• InChI: InChI=1S/C14H15NO6/c1-4-9-14(12(16)20-2,13(17)21-3)10-5-7-11(8-6-10)15(18)19/h4-8H,1,9H2,2-3H3
• InChIKey: VYZNNCKJDVKCJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-(4-nitrophenyl)-2-(prop-2-en-1-yl)propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-(4-nitrophenyl)-2-(prop-2-en-1-yl)propanedioate
• Synonyms: Dimethyl 2-allyl-2-(4-nitrophenyl)malonate

Database IDs

• CAS Number: 404597-63-3
• MDL Number: MFCD03617782
• PubChem SID: 161003044
• PubChem CID: 3646197

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7186089
• LogD (pH = 7.4): 2.7186089
• Log P: 2.7186089
• Molar Refractivity: 74.2673 cm^3
• Polarizability: 28.300274 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 60 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%