2-chloro-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]acetamide

• ChemBase ID: 55966
• Molecular Formular: C11H11ClN2O3
• Molecular Mass: 254.66964
• Monoisotopic Mass: 254.0458199
• SMILES: N1c2c(OCC1=O)ccc(c2)CNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C11H11ClN2O3/c12-4-10(15)13-5-7-1-2-9-8(3-7)14-11(16)6-17-9/h1-3H,4-6H2,(H,13,15)(H,14,16)
• InChIKey: YAHVAJHDLQZJFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)methyl]acetamide
• Synonyms: 2-Chloro-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]acetamide

Database IDs

• MDL Number: MFCD03196010
• PubChem SID: 162060729
• PubChem CID: 5000300

CALCULATED PROPERTIES

• Acid pKa: 11.536393
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.23657241
• LogD (pH = 7.4): 0.23654287
• Log P: 0.23657279
• Molar Refractivity: 63.4955 cm^3
• Polarizability: 23.817003 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false