7-chloro-6-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 308802
• Molecular Formular: C9H8ClNO2
• Molecular Mass: 197.61832
• Monoisotopic Mass: 197.02435618
• SMILES: N1c2c(cc(c(c2)C)Cl)OCC1=O
• Canonical SMILES: O=C1COc2c(N1)cc(c(c2)Cl)C
• InChI: InChI=1S/C9H8ClNO2/c1-5-2-7-8(3-6(5)10)13-4-9(12)11-7/h2-3H,4H2,1H3,(H,11,12)
• InChIKey: ILBVDYONJMQLQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-6-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-chloro-6-methyl-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 7-chloro-6-methyl-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• CAS Number: 1185320-25-5
• MDL Number: MFCD12827490

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8720797
• LogD (pH = 7.4): 1.8720547
• Log P: 1.87208
• Molar Refractivity: 50.6711 cm^3
• Polarizability: 18.842052 Å^3
• Polar Surface Area: 38.33 Å^2