N'-[(1E)-2-methylpropylidene]benzohydrazide

• ChemBase ID: 71336
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C(=O)(N/N=C/C(C)C)c1ccccc1
• Canonical SMILES: CC(/C=N/NC(=O)c1ccccc1)C
• InChI: InChI=1S/C11H14N2O/c1-9(2)8-12-13-11(14)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,13,14)/b12-8+
• InChIKey: ISSKOELQNRHIIL-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1E)-2-methylpropylidene]benzohydrazide
• IUPAC Traditional name: N'-[(1E)-2-methylpropylidene]benzohydrazide
• Synonyms: N'-[(1E)-2-Methylpropylidene]benzohydrazide

Database IDs

• CAS Number: 63494-84-8
• MDL Number: MFCD00461863
• PubChem SID: 162036926
• PubChem CID: 9563269

CALCULATED PROPERTIES

• Acid pKa: 10.664272
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1387513
• LogD (pH = 7.4): 2.138735
• Log P: 2.1389468
• Molar Refractivity: 56.5132 cm^3
• Polarizability: 21.248913 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 135 °C; 132-135°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >95%