N-benzyl-2-diazo-3-oxobutanamide

• ChemBase ID: 121803
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: C(=[N+]=[N-])(C(=O)NCc1ccccc1)C(=O)C
• Canonical SMILES: O=C(C(=[N+]=[N-])C(=O)C)NCc1ccccc1
• InChI: InChI=1S/C11H11N3O2/c1-8(15)10(14-12)11(16)13-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,16)
• InChIKey: BDTVRTCIVNVCGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-diazo-3-oxobutanamide
• IUPAC Traditional name: N-benzyl-2-diazo-3-oxobutanamide
• Synonyms: N-benzyl-2-diazo-3-oxobutanamide

Database IDs

• PubChem SID: 162216156
• PubChem CID: 54684462

CALCULATED PROPERTIES

• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.335562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.012186952
• LogD (pH = 7.4): -0.022609778
• Log P: -0.012040442
• Molar Refractivity: 57.3672 cm^3
• Polarizability: 22.121952 Å^3