N'-cyano-N'-methyl(tert-butoxy)carbohydrazide

• ChemBase ID: 6202
• Molecular Formular: C7H13N3O2
• Molecular Mass: 171.19702
• Monoisotopic Mass: 171.10077667
• SMILES: CN(NC(=O)OC(C)(C)C)C#N
• Canonical SMILES: CN(NC(=O)OC(C)(C)C)C#N
• InChI: InChI=1S/C7H13N3O2/c1-7(2,3)12-6(11)9-10(4)5-8/h1-4H3,(H,9,11)
• InChIKey: SWELYBAPJHIOQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cyano-N'-methyl(tert-butoxy)carbohydrazide
• IUPAC Traditional name: N'-cyano-N'-methyltert-butoxycarbohydrazide
• Synonyms: TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE

Database IDs

• PubChem SID: 160969627; 99445065
• PubChem CID: 5289428

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.75636
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49275208
• LogD (pH = 7.4): 0.49108383
• Log P: 0.4927734
• Molar Refractivity: 43.9474 cm^3
• Polarizability: 16.583517 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.46
• LOG S: -1.28
• Solubility (Water): 8.91e+00 g/l

DETAILS

DrugBank - DB08594

Drug information: experimental