2-methyl-1,4-diazepan-5-one

• ChemBase ID: 307600
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: C1(=O)NCC(NCC1)C
• Canonical SMILES: CC1NCCC(=O)NC1
• InChI: InChI=1S/C6H12N2O/c1-5-4-8-6(9)2-3-7-5/h5,7H,2-4H2,1H3,(H,8,9)
• InChIKey: DBRLJBXYPHFHLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 2-methyl-1,4-diazepan-5-one
• Synonyms: 2-methyl-1,4-diazepan-5-one

Database IDs

• CAS Number: 1177348-65-0
• MDL Number: MFCD09864360

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.4356253
• LogD (pH = 7.4): -1.7102512
• Log P: -0.81609887
• Molar Refractivity: 34.6461 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 41.13 Å^2