4-tert-butylcyclohexane-1-carbohydrazide

• ChemBase ID: 27121
• Molecular Formular: C11H22N2O
• Molecular Mass: 198.30518
• Monoisotopic Mass: 198.17321333
• SMILES: C(=O)(C1CCC(C(C)(C)C)CC1)NN
• Canonical SMILES: NNC(=O)C1CCC(CC1)C(C)(C)C
• InChI: InChI=1S/C11H22N2O/c1-11(2,3)9-6-4-8(5-7-9)10(14)13-12/h8-9H,4-7,12H2,1-3H3,(H,13,14)
• InChIKey: KIKKVHHEACDWSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylcyclohexane-1-carbohydrazide
• IUPAC Traditional name: 4-tert-butylcyclohexane-1-carbohydrazide
• Synonyms: 4-tert-Butylcyclohexanecarbohydrazide

Database IDs

• MDL Number: MFCD02055941
• PubChem SID: 160990428
• PubChem CID: 840892

CALCULATED PROPERTIES

• Acid pKa: 13.441319
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.102877
• LogD (pH = 7.4): 2.10536
• Log P: 2.1053922
• Molar Refractivity: 58.3255 cm^3
• Polarizability: 22.894854 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false