3-(2-methylpropoxy)benzohydrazide

• ChemBase ID: 27103
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C(=O)(c1cc(OCC(C)C)ccc1)NN
• Canonical SMILES: NNC(=O)c1cccc(c1)OCC(C)C
• InChI: InChI=1S/C11H16N2O2/c1-8(2)7-15-10-5-3-4-9(6-10)11(14)13-12/h3-6,8H,7,12H2,1-2H3,(H,13,14)
• InChIKey: QBMFDOXZJFUFHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropoxy)benzohydrazide
• IUPAC Traditional name: 3-(2-methylpropoxy)benzohydrazide
• Synonyms: 3-Isobutoxybenzohydrazide

Database IDs

• MDL Number: MFCD01993663
• PubChem SID: 160990410
• PubChem CID: 2759382

CALCULATED PROPERTIES

• Acid pKa: 14.0405445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6131924
• LogD (pH = 7.4): 1.6140316
• Log P: 1.6140423
• Molar Refractivity: 59.8279 cm^3
• Polarizability: 22.627663 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false