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

• ChemBase ID: 181698
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(=O)oc(nc2c1cccc2)CCC
• Canonical SMILES: CCCc1nc2ccccc2c(=O)o1
• InChI: InChI=1S/C11H11NO2/c1-2-5-10-12-9-7-4-3-6-8(9)11(13)14-10/h3-4,6-7H,2,5H2,1H3
• InChIKey: UXLGTGPMUITKPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237608
• PubChem CID: 823661

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6477053
• LogD (pH = 7.4): 2.6477056
• Log P: 2.6477056
• Molar Refractivity: 54.668 cm^3
• Polarizability: 20.248549 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds