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

• ChemBase ID: 18156
• Molecular Formular: C12H12ClNO3
• Molecular Mass: 253.68158
• Monoisotopic Mass: 253.05057093
• SMILES: N1(c2cc(C(=O)C(Cl)C)ccc2OCC1=O)C
• Canonical SMILES: O=C1COc2c(N1C)cc(cc2)C(=O)C(Cl)C
• InChI: InChI=1S/C12H12ClNO3/c1-7(13)12(16)8-3-4-10-9(5-8)14(2)11(15)6-17-10/h3-5,7H,6H2,1-2H3
• InChIKey: HXBIRCNCAWHVGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07754025
• PubChem SID: 160981463
• PubChem CID: 6483751

CALCULATED PROPERTIES

• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.810248
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2824355
• LogD (pH = 7.4): 1.2824355
• Log P: 1.2824355
• Molar Refractivity: 63.5909 cm^3
• Polarizability: 24.463087 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false