1,4-diazepan-2-one

• ChemBase ID: 307425
• Molecular Formular: C5H10N2O
• Molecular Mass: 114.1457
• Monoisotopic Mass: 114.07931295
• SMILES: C1(=O)NCCCNC1
• Canonical SMILES: O=C1CNCCCN1
• InChI: InChI=1S/C5H10N2O/c8-5-4-6-2-1-3-7-5/h6H,1-4H2,(H,7,8)
• InChIKey: DRRVROVYLJHJIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diazepan-2-one
• IUPAC Traditional name: 1,4-diazepan-2-one
• Synonyms: 1,4-diazepan-2-one

Database IDs

• CAS Number: 34376-54-0; 99822-50-1
• MDL Number: MFCD06804501

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.725223
• LogD (pH = 7.4): -2.0043366
• Log P: -1.4097269
• Molar Refractivity: 30.3933 cm^3
• Polarizability: 11.95924 Å^3
• Polar Surface Area: 41.13 Å^2
• Acid pKa: 14.602852
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%