7-chloro-2-[2-(chloromethyl)phenyl]-4H-3,1-benzoxazin-4-one

• ChemBase ID: 85459
• Molecular Formular: C15H9Cl2NO2
• Molecular Mass: 306.14346
• Monoisotopic Mass: 305.00103389
• SMILES: n1c(c2ccccc2CCl)oc(=O)c2c1cc(cc2)Cl
• Canonical SMILES: ClCc1ccccc1c1nc2cc(Cl)ccc2c(=O)o1
• InChI: InChI=1S/C15H9Cl2NO2/c16-8-9-3-1-2-4-11(9)14-18-13-7-10(17)5-6-12(13)15(19)20-14/h1-7H,8H2
• InChIKey: VCISPKNFQLGMJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-[2-(chloromethyl)phenyl]-4H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 7-chloro-2-[2-(chloromethyl)phenyl]-3,1-benzoxazin-4-one
• Synonyms: 7-chloro-2-[2-(chloromethyl)phenyl]-4H-3,1-benzoxazin-4-one

Database IDs

• MDL Number: MFCD00175854
• PubChem SID: 162072575
• PubChem CID: 2795388

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5480623
• LogD (pH = 7.4): 4.5480623
• Log P: 4.5480623
• Molar Refractivity: 80.7823 cm^3
• Polarizability: 29.867476 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true