3,5-dimethyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 261748
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: c1(=O)n(c2c(o1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C9H9NO2/c1-6-3-4-8-7(5-6)10(2)9(11)12-8/h3-5H,1-2H3
• InChIKey: DTGPFNICWVLWSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3,5-dimethyl-1,3-benzoxazol-2-one
• Synonyms: 3,5-dimethyl-2,3-dihydro-1,3-benzoxazol-2-one

Database IDs

• MDL Number: MFCD04362496
• PubChem SID: 164317658
• PubChem CID: 13117589

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7091141
• LogD (pH = 7.4): 1.7091141
• Log P: 1.7091141
• Molar Refractivity: 44.4213 cm^3
• Polarizability: 16.918257 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.583

Product Information

• Purity: 95%