2-(trichloromethyl)-2,4-dihydro-1H-3,1-benzoxazin-4-one

• ChemBase ID: 78760
• Molecular Formular: C9H6Cl3NO2
• Molecular Mass: 266.50844
• Monoisotopic Mass: 264.94641148
• SMILES: O1C(=O)c2ccccc2NC1C(Cl)(Cl)Cl
• Canonical SMILES: O=C1OC(Nc2c1cccc2)C(Cl)(Cl)Cl
• InChI: InChI=1S/C9H6Cl3NO2/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(14)15-8/h1-4,8,13H
• InChIKey: YDDGICZDOHSNKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trichloromethyl)-2,4-dihydro-1H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 2-(trichloromethyl)-1,2-dihydro-3,1-benzoxazin-4-one
• Synonyms: 2-(trichloromethyl)-1,2-dihydro-4H-3,1-benzoxazin-4-one

Database IDs

• MDL Number: MFCD00453704
• PubChem SID: 162043523
• PubChem CID: 334196

CALCULATED PROPERTIES

• Acid pKa: 9.750837
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6289868
• LogD (pH = 7.4): 3.6271746
• Log P: 3.62901
• Molar Refractivity: 61.0002 cm^3
• Polarizability: 22.727678 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true