2-ethyl-4H-3,1-benzoxazin-4-one

• ChemBase ID: 183995
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1(=O)oc(nc2c1cccc2)CC
• Canonical SMILES: CCc1nc2ccccc2c(=O)o1
• InChI: InChI=1S/C10H9NO2/c1-2-9-11-8-6-4-3-5-7(8)10(12)13-9/h3-6H,2H2,1H3
• InChIKey: FSLNYVWFIGYFSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 2-ethyl-3,1-benzoxazin-4-one

Database IDs

• PubChem SID: 164239905
• PubChem CID: 928526

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2031367
• LogD (pH = 7.4): 2.203137
• Log P: 2.203137
• Molar Refractivity: 50.067 cm^3
• Polarizability: 18.409607 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds