3-(2-methyl-3-nitrophenyl)-1,3-oxazolidin-2-one

• ChemBase ID: 263923
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: N1(C(=O)OCC1)c1c(c([N+](=O)[O-])ccc1)C
• Canonical SMILES: O=C1OCCN1c1cccc(c1C)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O4/c1-7-8(11-5-6-16-10(11)13)3-2-4-9(7)12(14)15/h2-4H,5-6H2,1H3
• InChIKey: QLIOGVFKDIDCFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-3-nitrophenyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-(2-methyl-3-nitrophenyl)-1,3-oxazolidin-2-one
• Synonyms: 3-(2-methyl-3-nitrophenyl)-1,3-oxazolidin-2-one

Database IDs

• MDL Number: MFCD20501887
• PubChem SID: 164319833
• PubChem CID: 54592531

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.976194
• LogD (pH = 7.4): 1.976194
• Log P: 1.976194
• Molar Refractivity: 56.0574 cm^3
• Polarizability: 20.745886 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.305

Product Information

• Purity: 95%