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

• ChemBase ID: 30075
• Molecular Formular: C11H10ClNO3
• Molecular Mass: 239.655
• Monoisotopic Mass: 239.03492087
• SMILES: N1C(=O)C(Oc2c1cc(C(=O)CCl)cc2)C
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)NC(=O)C(O2)C
• InChI: InChI=1S/C11H10ClNO3/c1-6-11(15)13-8-4-7(9(14)5-12)2-3-10(8)16-6/h2-4,6H,5H2,1H3,(H,13,15)
• InChIKey: FXGLAGVWVUQWSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07391187
• PubChem SID: 160993382
• PubChem CID: 6486646

CALCULATED PROPERTIES

• Acid pKa: 11.402401
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4183689
• LogD (pH = 7.4): 1.4183285
• Log P: 1.4183695
• Molar Refractivity: 60.475 cm^3
• Polarizability: 22.637066 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false