6-(2-chloroacetyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 122700
• Molecular Formular: C11H10ClNO3
• Molecular Mass: 239.655
• Monoisotopic Mass: 239.03492087
• SMILES: N1(c2cc(C(=O)CCl)ccc2OCC1=O)C
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C11H10ClNO3/c1-13-8-4-7(9(14)5-12)2-3-10(8)16-6-11(13)15/h2-4H,5-6H2,1H3
• InChIKey: ZWYXNGYJESSKDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chloroacetyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-(2-chloroacetyl)-4-methyl-2H-1,4-benzoxazin-3-one
• Synonyms: 6-(2-chloroacetyl)-4-methyl-2H-benzo[b][1,4]oxazin-3(4H)-one

Database IDs

• PubChem SID: 162217053
• PubChem CID: 3124385

CALCULATED PROPERTIES

• Acid pKa: 15.432592
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7136713
• LogD (pH = 7.4): 0.7136713
• Log P: 0.7136713
• Molar Refractivity: 59.097 cm^3
• Polarizability: 22.636587 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true