1-methyl-1,4-diazepan-2-one

• ChemBase ID: 289701
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: O=C1N(C)CCCNC1
• Canonical SMILES: O=C1CNCCCN1C
• InChI: InChI=1S/C6H12N2O/c1-8-4-2-3-7-5-6(8)9/h7H,2-5H2,1H3
• InChIKey: UCVJSGPCVKPWLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 60565-89-1
• PubChem SID: 180675232
• PubChem CID: 18985347

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5066376
• LogD (pH = 7.4): -1.7849865
• Log P: -1.1860509
• Molar Refractivity: 35.29 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%