2-[3-(chloromethyl)phenyl]-6-methyl-4H-3,1-benzoxazin-4-one

• ChemBase ID: 85456
• Molecular Formular: C16H12ClNO2
• Molecular Mass: 285.72498
• Monoisotopic Mass: 285.05565631
• SMILES: n1c(c2cccc(c2)CCl)oc(=O)c2c1ccc(c2)C
• Canonical SMILES: ClCc1cccc(c1)c1nc2ccc(cc2c(=O)o1)C
• InChI: InChI=1S/C16H12ClNO2/c1-10-5-6-14-13(7-10)16(19)20-15(18-14)12-4-2-3-11(8-12)9-17/h2-8H,9H2,1H3
• InChIKey: VBKBGUGLHHTLQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(chloromethyl)phenyl]-6-methyl-4H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 2-[3-(chloromethyl)phenyl]-6-methyl-3,1-benzoxazin-4-one
• Synonyms: 2-[3-(chloromethyl)phenyl]-6-methyl-4H-3,1-benzoxazin-4-one

Database IDs

• MDL Number: MFCD00175844
• PubChem SID: 162072572
• PubChem CID: 2795385

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.457439
• LogD (pH = 7.4): 4.457439
• Log P: 4.457439
• Molar Refractivity: 81.0187 cm^3
• Polarizability: 29.719807 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true