2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-3,5-dione

• ChemBase ID: 79997
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: N1C(=O)c2ccccc2OC(C1=O)CC
• Canonical SMILES: CCC1Oc2ccccc2C(=O)NC1=O
• InChI: InChI=1S/C11H11NO3/c1-2-8-11(14)12-10(13)7-5-3-4-6-9(7)15-8/h3-6,8H,2H2,1H3,(H,12,13,14)
• InChIKey: FOYZYIYDHVWEDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-3,5-dione
• IUPAC Traditional name: 2-ethyl-2,4-dihydro-1,4-benzoxazepine-3,5-dione
• Synonyms: 2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-3,5-dione

Database IDs

• CAS Number: 175136-47-7
• MDL Number: MFCD00218949
• PubChem SID: 162044760
• PubChem CID: 2775705

CALCULATED PROPERTIES

• Acid pKa: -8.318776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3835115
• LogD (pH = 7.4): 0.82598823
• Log P: 1.4474388
• Molar Refractivity: 53.6243 cm^3
• Polarizability: 20.578836 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%