2-(4-tert-butylphenyl)cyclopropane-1-carbohydrazide

• ChemBase ID: 27118
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: C1(C(C1)c1ccc(C(C)(C)C)cc1)C(=O)NN
• Canonical SMILES: NNC(=O)C1CC1c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C14H20N2O/c1-14(2,3)10-6-4-9(5-7-10)11-8-12(11)13(17)16-15/h4-7,11-12H,8,15H2,1-3H3,(H,16,17)
• InChIKey: XWQNNQGLRZLURU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)cyclopropane-1-carbohydrazide
• IUPAC Traditional name: 2-(4-tert-butylphenyl)cyclopropane-1-carbohydrazide
• Synonyms: 2-(4-tert-Butylphenyl)cyclopropanecarbohydrazide

Database IDs

• MDL Number: MFCD01919592
• PubChem SID: 160990425
• PubChem CID: 589199

CALCULATED PROPERTIES

• Acid pKa: 13.195597
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4164023
• LogD (pH = 7.4): 2.4188793
• Log P: 2.4189115
• Molar Refractivity: 69.6587 cm^3
• Polarizability: 26.890625 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false