(2E)-N-(4-butylphenyl)-2-(N-hydroxyimino)acetamide

• ChemBase ID: 251280
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(/C=N/O)Nc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)/C=N/O
• InChI: InChI=1S/C12H16N2O2/c1-2-3-4-10-5-7-11(8-6-10)14-12(15)9-13-16/h5-9,16H,2-4H2,1H3,(H,14,15)/b13-9+
• InChIKey: VYMHNPKUEJCKLX-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(4-butylphenyl)-2-(N-hydroxyimino)acetamide
• IUPAC Traditional name: (2E)-N-(4-butylphenyl)-2-(N-hydroxyimino)acetamide
• Synonyms: (2E)-N-(4-butylphenyl)-2-(hydroxyimino)acetamide

Database IDs

• CAS Number: 18331-68-5
• MDL Number: MFCD07346355
• PubChem SID: 164307190
• PubChem CID: 9693200

CALCULATED PROPERTIES

• Acid pKa: 6.0117893
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.04126
• LogD (pH = 7.4): 1.7940847
• Log P: 3.157234
• Molar Refractivity: 64.4432 cm^3
• Polarizability: 23.914705 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.681

Product Information

• Purity: 95%