3-(2-methyl-5-nitrophenyl)-1,3-oxazolidin-2-one

• ChemBase ID: 283411
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: N1(c2cc([N+](=O)[O-])ccc2C)C(=O)OCC1
• Canonical SMILES: O=C1OCCN1c1cc(ccc1C)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O4/c1-7-2-3-8(12(14)15)6-9(7)11-4-5-16-10(11)13/h2-3,6H,4-5H2,1H3
• InChIKey: AHLSIJYTTLZBJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-5-nitrophenyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-(2-methyl-5-nitrophenyl)-1,3-oxazolidin-2-one
• Synonyms: 3-(2-methyl-5-nitrophenyl)-1,3-oxazolidin-2-one

Database IDs

• MDL Number: MFCD20502005
• PubChem SID: 180668942
• PubChem CID: 54595765

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: 20.744194 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.385

Product Information

• Purity: 95%