1-benzylazepane-2,5-dione

• ChemBase ID: 309862
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: N1(C(=O)CCC(=O)CC1)Cc1ccccc1
• Canonical SMILES: O=C1CCN(C(=O)CC1)Cc1ccccc1
• InChI: InChI=1S/C13H15NO2/c15-12-6-7-13(16)14(9-8-12)10-11-4-2-1-3-5-11/h1-5H,6-10H2
• InChIKey: CTOCTUGUWVAJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylazepane-2,5-dione
• IUPAC Traditional name: 1-benzylazepane-2,5-dione
• Synonyms: 1-benzyl-2,5-azepanedione

Database IDs

• CAS Number: 154195-30-9
• MDL Number: MFCD17677085

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2343669
• LogD (pH = 7.4): 1.2343669
• Log P: 1.2343669
• Molar Refractivity: 61.4566 cm^3
• Polarizability: 23.766665 Å^3
• Polar Surface Area: 37.38 Å^2