N'-[(1E)-2,2-dimethylpropylidene]benzohydrazide

• ChemBase ID: 71319
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C(=O)(N/N=C/C(C)(C)C)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)N/N=C/C(C)(C)C
• InChI: InChI=1S/C12H16N2O/c1-12(2,3)9-13-14-11(15)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,14,15)/b13-9+
• InChIKey: AMSONEKMVLMUKM-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1E)-2,2-dimethylpropylidene]benzohydrazide
• IUPAC Traditional name: N'-[(1E)-2,2-dimethylpropylidene]benzohydrazide
• Synonyms: N'-[(1E)-2,2-Dimethylpropylidene]benzohydrazide

Database IDs

• CAS Number: 372960-11-7
• MDL Number: MFCD19774574
• PubChem SID: 162036909
• PubChem CID: 11564693

CALCULATED PROPERTIES

• Acid pKa: 10.661767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6947734
• LogD (pH = 7.4): 2.6947482
• Log P: 2.694961
• Molar Refractivity: 61.0142 cm^3
• Polarizability: 23.091654 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 159 °C; 156-159°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%