9-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 806552
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: C12N(C(CC(=O)NC1)CC2)C
• Canonical SMILES: O=C1NCC2N(C(C1)CC2)C
• InChI: InChI=1S/C8H14N2O/c1-10-6-2-3-7(10)5-9-8(11)4-6/h6-7H,2-5H2,1H3,(H,9,11)
• InChIKey: ZPLMTUXXQQUKDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: 9-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: 9-METHYL-3,9-DIAZABICYCLO[4.2.1]NONAN-4-ONE

Database IDs

• CAS Number: 7309-42-4

CALCULATED PROPERTIES

• Acid pKa: 14.771504
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4644377
• LogD (pH = 7.4): -1.8219838
• Log P: -0.3242944
• Molar Refractivity: 42.4034 cm^3
• Polarizability: 16.74643 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%