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

• ChemBase ID: 18155
• Molecular Formular: C12H12ClNO3
• Molecular Mass: 253.68158
• Monoisotopic Mass: 253.05057093
• SMILES: N1C(=O)C(Oc2c1cc(C(=O)C(Cl)C)cc2)C
• Canonical SMILES: O=C1Nc2cc(ccc2OC1C)C(=O)C(Cl)C
• InChI: InChI=1S/C12H12ClNO3/c1-6(13)11(15)8-3-4-10-9(5-8)14-12(16)7(2)17-10/h3-7H,1-2H3,(H,14,16)
• InChIKey: UMYXHENUOWTRNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08056132
• PubChem SID: 160981462
• PubChem CID: 6483750

CALCULATED PROPERTIES

• Acid pKa: 11.401721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9871333
• LogD (pH = 7.4): 1.9870926
• Log P: 1.9871337
• Molar Refractivity: 64.9689 cm^3
• Polarizability: 24.463568 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