5-methyl-5-[3-(4-nitrophenyl)prop-2-enoyl]oxolan-2-one

• ChemBase ID: 84998
• Molecular Formular: C14H13NO5
• Molecular Mass: 275.25672
• Monoisotopic Mass: 275.07937252
• SMILES: [N+](=O)(c1ccc(cc1)/C=C/C(=O)C1(OC(=O)CC1)C)[O-]
• Canonical SMILES: O=C1CCC(O1)(C)C(=O)/C=C/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H13NO5/c1-14(9-8-13(17)20-14)12(16)7-4-10-2-5-11(6-3-10)15(18)19/h2-7H,8-9H2,1H3
• InChIKey: CLFNMMZWWBGEOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-[3-(4-nitrophenyl)prop-2-enoyl]oxolan-2-one
• IUPAC Traditional name: 5-methyl-5-[3-(4-nitrophenyl)prop-2-enoyl]oxolan-2-one
• Synonyms: 5-methyl-5-[3-(4-nitrophenyl)acryloyl]tetrahydrofuran-2-one

Database IDs

• MDL Number: MFCD00220511
• PubChem SID: 162072114
• PubChem CID: 5712157

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9012985
• LogD (pH = 7.4): 2.9012985
• Log P: 2.9012985
• Molar Refractivity: 72.1433 cm^3
• Polarizability: 26.92399 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true